The crystal structure described by Ca11Si9As16 crystallizes in the triclinic P1 space group. There are eleven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one As(13), one As(15), one As(4), one As(5), one As(7), and one As(9) atom to form CaAs6 octahedra that share corners with two equivalent Ca(11)As6 octahedra, corners with two equivalent Ca(5)As6 octahedra,  an edgeedge with one Ca(10)As6 octahedra, edges with two equivalent Ca(3)As6 octahedra, edges with two equivalent Ca(5)As6 octahedra, edges with two equivalent Ca(7)As6 octahedra, and  an edgeedge with one Si(5)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Ca site, Ca(2) is bonded to one As(10), one As(14), one As(16), one As(3), one As(6), and one As(8) atom to form CaAs6 octahedra that share corners with two equivalent Ca(10)As6 octahedra, corners with two equivalent Ca(6)As6 octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra,  an edgeedge with one Ca(11)As6 octahedra, edges with two equivalent Ca(4)As6 octahedra, edges with two equivalent Ca(6)As6 octahedra, edges with two equivalent Ca(8)As6 octahedra, edges with two equivalent Ca(9)As6 octahedra, and  an edgeedge with one Si(6)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Ca site, Ca(3) is bonded to one As(11), one As(13), one As(15), one As(2), one As(5), and one As(7) atom to form CaAs6 octahedra that share corners with two equivalent Ca(7)As6 octahedra, corners with two equivalent Ca(9)As6 octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra, edges with two equivalent Ca(1)As6 octahedra, edges with two equivalent Ca(10)As6 octahedra, edges with two equivalent Ca(5)As6 octahedra, edges with two equivalent Ca(7)As6 octahedra, and  an edgeedge with one Si(7)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth Ca site, Ca(4) is bonded to one As(1), one As(12), one As(14), one As(16), one As(6), and one As(8) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(8)As6 octahedra,  a cornercorner with one Si(5)SiAs3 tetrahedra,  an edgeedge with one Ca(9)As6 octahedra, edges with two equivalent Ca(11)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with two equivalent Ca(6)As6 octahedra, and edges with two equivalent Ca(8)As6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth Ca site, Ca(5) is bonded to one As(13), one As(15), one As(4), one As(5), one As(7), and one As(9) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(1)As6 octahedra, corners with two equivalent Ca(10)As6 octahedra, corners with two equivalent Si(5)SiAs3 tetrahedra,  an edgeedge with one Ca(11)As6 octahedra, edges with two equivalent Ca(1)As6 octahedra, edges with two equivalent Ca(3)As6 octahedra, and edges with two equivalent Ca(7)As6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the sixth Ca site, Ca(6) is bonded to one As(10), one As(14), one As(16), one As(3), one As(6), and one As(8) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(11)As6 octahedra, corners with two equivalent Ca(2)As6 octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra, corners with two equivalent Si(6)SiAs3 tetrahedra,  an edgeedge with one Ca(10)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with two equivalent Ca(4)As6 octahedra, edges with two equivalent Ca(8)As6 octahedra, and edges with two equivalent Ca(9)As6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the seventh Ca site, Ca(7) is bonded to one As(11), one As(13), one As(15), one As(2), one As(5), and one As(7) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(3)As6 octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra, corners with two equivalent Si(7)SiAs3 tetrahedra,  an edgeedge with one Ca(9)As6 octahedra, edges with two equivalent Ca(1)As6 octahedra, edges with two equivalent Ca(10)As6 octahedra, edges with two equivalent Ca(3)As6 octahedra, and edges with two equivalent Ca(5)As6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the eighth Ca site, Ca(8) is bonded to one As(1), one As(12), one As(14), one As(16), one As(6), and one As(8) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(4)As6 octahedra, corners with two equivalent Ca(9)As6 octahedra,  a cornercorner with one Si(5)SiAs3 tetrahedra, edges with two equivalent Ca(11)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with two equivalent Ca(4)As6 octahedra, and edges with two equivalent Ca(6)As6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the ninth Ca site, Ca(9) is bonded to one As(10), one As(11), one As(14), one As(2), one As(3), and one As(6) atom to form CaAs6 octahedra that share corners with two equivalent Ca(3)As6 octahedra, corners with two equivalent Ca(8)As6 octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra, corners with three equivalent Si(7)SiAs3 tetrahedra,  an edgeedge with one Ca(4)As6 octahedra,  an edgeedge with one Ca(7)As6 octahedra, edges with two equivalent Ca(10)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with two equivalent Ca(6)As6 octahedra, and  an edgeedge with one Si(6)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the tenth Ca site, Ca(10) is bonded to one As(10), one As(11), one As(15), one As(2), one As(3), and one As(7) atom to form CaAs6 octahedra that share corners with two equivalent Ca(2)As6 octahedra, corners with two equivalent Ca(5)As6 octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra, corners with three equivalent Si(6)SiAs3 tetrahedra,  an edgeedge with one Ca(1)As6 octahedra,  an edgeedge with one Ca(6)As6 octahedra, edges with two equivalent Ca(3)As6 octahedra, edges with two equivalent Ca(7)As6 octahedra, edges with two equivalent Ca(9)As6 octahedra, and  an edgeedge with one Si(7)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the eleventh Ca site, Ca(11) is bonded to one As(1), one As(12), one As(16), one As(4), one As(8), and one As(9) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(1)As6 octahedra, corners with two equivalent Ca(6)As6 octahedra, corners with three equivalent Si(5)SiAs3 tetrahedra,  an edgeedge with one Ca(2)As6 octahedra,  an edgeedge with one Ca(5)As6 octahedra, edges with two equivalent Ca(4)As6 octahedra, and edges with two equivalent Ca(8)As6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are nine inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one Si(7), one As(14), one As(3), and one As(6) atom. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one Si(8), one As(13), one As(4), and one As(5) atom. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to one Si(5), one As(1), one As(16), and one As(8) atom. In the fourth Si site, Si(4) is bonded in a 4-coordinate geometry to one Si(6), one As(15), one As(2), and one As(7) atom. In the fifth Si site, Si(5) is bonded to one Si(3), one As(12), one As(4), and one As(9) atom to form distorted SiSiAs3 tetrahedra that share  a cornercorner with one Ca(4)As6 octahedra,  a cornercorner with one Ca(8)As6 octahedra,  a cornercorner with one As(16)Ca5Si octahedra,  a cornercorner with one As(8)Ca5Si octahedra, corners with two equivalent Ca(5)As6 octahedra, corners with three equivalent Ca(11)As6 octahedra, and  an edgeedge with one Ca(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 12-81°. In the sixth Si site, Si(6) is bonded to one Si(4), one As(10), one As(11), and one As(3) atom to form distorted SiSiAs3 tetrahedra that share  a cornercorner with one Ca(3)As6 octahedra,  a cornercorner with one Ca(7)As6 octahedra,  a cornercorner with one Ca(9)As6 octahedra,  a cornercorner with one As(2)Ca4Si2 octahedra,  a cornercorner with one As(15)Ca5Si octahedra,  a cornercorner with one As(7)Ca5Si octahedra, corners with two equivalent Ca(6)As6 octahedra, corners with three equivalent Ca(10)As6 octahedra, corners with two equivalent Si(7)SiAs3 tetrahedra,  an edgeedge with one Ca(2)As6 octahedra, and  an edgeedge with one Ca(9)As6 octahedra. The corner-sharing octahedral tilt angles range from 14-82°. In the seventh Si site, Si(7) is bonded to one Si(1), one As(10), one As(11), and one As(2) atom to form distorted SiSiAs3 tetrahedra that share  a cornercorner with one Ca(10)As6 octahedra,  a cornercorner with one Ca(2)As6 octahedra,  a cornercorner with one Ca(6)As6 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra,  a cornercorner with one As(14)Ca5Si octahedra,  a cornercorner with one As(6)Ca5Si octahedra, corners with two equivalent Ca(7)As6 octahedra, corners with three equivalent Ca(9)As6 octahedra, corners with two equivalent Si(6)SiAs3 tetrahedra,  an edgeedge with one Ca(10)As6 octahedra, and  an edgeedge with one Ca(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 14-82°. In the eighth Si site, Si(8) is bonded in a 4-coordinate geometry to one Si(2), one As(1), one As(12), and one As(9) atom. In the ninth Si site, Si(9) is bonded in a 5-coordinate geometry to one As(1), one As(12), one As(13), one As(4), and one As(5) atom. There are sixteen inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Ca(11), one Ca(4), one Ca(8), one Si(3), one Si(8), and one Si(9) atom. In the second As site, As(2) is bonded to one Ca(10), one Ca(3), one Ca(7), one Ca(9), one Si(4), and one Si(7) atom to form AsCa4Si2 octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(14)Ca5Si octahedra,  a cornercorner with one As(6)Ca5Si octahedra, corners with two equivalent As(13)Ca4Si2 octahedra, corners with two equivalent As(3)Ca4Si2 octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra,  an edgeedge with one As(10)Ca4Si2 octahedra,  an edgeedge with one As(5)Ca4Si2 octahedra, edges with two equivalent As(11)Ca4Si2 octahedra, edges with two equivalent As(15)Ca5Si octahedra, and edges with two equivalent As(7)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 5-93°. In the third As site, As(3) is bonded to one Ca(10), one Ca(2), one Ca(6), one Ca(9), one Si(1), and one Si(6) atom to form AsCa4Si2 octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(15)Ca5Si octahedra,  a cornercorner with one As(7)Ca5Si octahedra, corners with two equivalent As(2)Ca4Si2 octahedra, corners with two equivalent As(16)Ca5Si octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra,  an edgeedge with one As(11)Ca4Si2 octahedra,  an edgeedge with one As(8)Ca5Si octahedra, edges with two equivalent As(10)Ca4Si2 octahedra, edges with two equivalent As(14)Ca5Si octahedra, and edges with two equivalent As(6)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 5-93°. In the fourth As site, As(4) is bonded to one Ca(1), one Ca(11), one Ca(5), one Si(2), one Si(5), and one Si(9) atom to form distorted AsCa3Si3 octahedra that share  a cornercorner with one As(16)Ca5Si octahedra,  a cornercorner with one As(8)Ca5Si octahedra, corners with two equivalent As(15)Ca5Si octahedra,  an edgeedge with one As(7)Ca5Si octahedra, edges with two equivalent As(13)Ca4Si2 octahedra, edges with two equivalent As(5)Ca4Si2 octahedra, and edges with two equivalent As(9)Ca3Si2 square pyramids. The corner-sharing octahedral tilt angles range from 3-83°. In the fifth As site, As(5) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(7), one Si(2), and one Si(9) atom to form AsCa4Si2 octahedra that share corners with two equivalent As(11)Ca4Si2 octahedra, corners with two equivalent As(13)Ca4Si2 octahedra, corners with two equivalent As(9)Ca3Si2 square pyramids,  an edgeedge with one As(2)Ca4Si2 octahedra, edges with two equivalent As(4)Ca3Si3 octahedra, edges with two equivalent As(13)Ca4Si2 octahedra, edges with two equivalent As(15)Ca5Si octahedra, and edges with two equivalent As(7)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the sixth As site, As(6) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), one Ca(9), and one Si(1) atom to form AsCa5Si octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(2)Ca4Si2 octahedra, corners with two equivalent As(14)Ca5Si octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra,  an edgeedge with one As(10)Ca4Si2 octahedra, edges with two equivalent As(3)Ca4Si2 octahedra, edges with two equivalent As(14)Ca5Si octahedra, edges with two equivalent As(16)Ca5Si octahedra, and edges with two equivalent As(8)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 4-88°. In the seventh As site, As(7) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), one Ca(7), and one Si(4) atom to form AsCa5Si octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra, corners with two equivalent As(15)Ca5Si octahedra, corners with two equivalent As(9)Ca3Si2 square pyramids,  a cornercorner with one Si(6)SiAs3 tetrahedra,  an edgeedge with one As(4)Ca3Si3 octahedra,  an edgeedge with one As(11)Ca4Si2 octahedra, edges with two equivalent As(13)Ca4Si2 octahedra, edges with two equivalent As(2)Ca4Si2 octahedra, edges with two equivalent As(5)Ca4Si2 octahedra, and edges with two equivalent As(15)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 3-87°. In the eighth As site, As(8) is bonded to one Ca(11), one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Si(3) atom to form AsCa5Si octahedra that share  a cornercorner with one As(4)Ca3Si3 octahedra, corners with two equivalent As(10)Ca4Si2 octahedra, corners with two equivalent As(16)Ca5Si octahedra,  a cornercorner with one As(9)Ca3Si2 square pyramid,  a cornercorner with one Si(5)SiAs3 tetrahedra,  an edgeedge with one As(3)Ca4Si2 octahedra, edges with two equivalent As(14)Ca5Si octahedra, edges with two equivalent As(16)Ca5Si octahedra, and edges with two equivalent As(6)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 3-83°. In the ninth As site, As(9) is bonded to one Ca(1), one Ca(11), one Ca(5), one Si(5), and one Si(8) atom to form distorted AsCa3Si2 square pyramids that share  a cornercorner with one As(16)Ca5Si octahedra,  a cornercorner with one As(8)Ca5Si octahedra, corners with two equivalent As(13)Ca4Si2 octahedra, corners with two equivalent As(5)Ca4Si2 octahedra, corners with two equivalent As(7)Ca5Si octahedra,  an edgeedge with one As(15)Ca5Si octahedra, and edges with two equivalent As(4)Ca3Si3 octahedra. The corner-sharing octahedral tilt angles range from 4-96°. In the tenth As site, As(10) is bonded to one Ca(10), one Ca(2), one Ca(6), one Ca(9), one Si(6), and one Si(7) atom to form AsCa4Si2 octahedra that share  a cornercorner with one As(2)Ca4Si2 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra,  a cornercorner with one As(14)Ca5Si octahedra,  a cornercorner with one As(15)Ca5Si octahedra,  a cornercorner with one As(6)Ca5Si octahedra,  a cornercorner with one As(7)Ca5Si octahedra, corners with two equivalent As(8)Ca5Si octahedra,  an edgeedge with one As(2)Ca4Si2 octahedra,  an edgeedge with one As(14)Ca5Si octahedra,  an edgeedge with one As(16)Ca5Si octahedra,  an edgeedge with one As(6)Ca5Si octahedra, edges with two equivalent As(11)Ca4Si2 octahedra, and edges with two equivalent As(3)Ca4Si2 octahedra. The corner-sharing octahedral tilt angles range from 5-92°. In the eleventh As site, As(11) is bonded to one Ca(10), one Ca(3), one Ca(7), one Ca(9), one Si(6), and one Si(7) atom to form AsCa4Si2 octahedra that share  a cornercorner with one As(2)Ca4Si2 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra,  a cornercorner with one As(14)Ca5Si octahedra,  a cornercorner with one As(15)Ca5Si octahedra,  a cornercorner with one As(6)Ca5Si octahedra,  a cornercorner with one As(7)Ca5Si octahedra, corners with two equivalent As(5)Ca4Si2 octahedra,  an edgeedge with one As(13)Ca4Si2 octahedra,  an edgeedge with one As(3)Ca4Si2 octahedra,  an edgeedge with one As(15)Ca5Si octahedra,  an edgeedge with one As(7)Ca5Si octahedra, edges with two equivalent As(10)Ca4Si2 octahedra, and edges with two equivalent As(2)Ca4Si2 octahedra. The corner-sharing octahedral tilt angles range from 3-92°. In the twelfth As site, As(12) is bonded in a 5-coordinate geometry to one Ca(11), one Ca(4), one Ca(8), one Si(5), one Si(8), and one Si(9) atom. In the thirteenth As site, As(13) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(7), one Si(2), and one Si(9) atom to form AsCa4Si2 octahedra that share corners with two equivalent As(2)Ca4Si2 octahedra, corners with two equivalent As(5)Ca4Si2 octahedra, corners with two equivalent As(9)Ca3Si2 square pyramids,  an edgeedge with one As(11)Ca4Si2 octahedra, edges with two equivalent As(4)Ca3Si3 octahedra, edges with two equivalent As(5)Ca4Si2 octahedra, edges with two equivalent As(15)Ca5Si octahedra, and edges with two equivalent As(7)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fourteenth As site, As(14) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), one Ca(9), and one Si(1) atom to form AsCa5Si octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(2)Ca4Si2 octahedra, corners with two equivalent As(6)Ca5Si octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra,  an edgeedge with one As(10)Ca4Si2 octahedra, edges with two equivalent As(3)Ca4Si2 octahedra, edges with two equivalent As(16)Ca5Si octahedra, edges with two equivalent As(6)Ca5Si octahedra, and edges with two equivalent As(8)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 4-92°. In the fifteenth As site, As(15) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), one Ca(7), and one Si(4) atom to form AsCa5Si octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra, corners with two equivalent As(4)Ca3Si3 octahedra, corners with two equivalent As(7)Ca5Si octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra,  an edgeedge with one As(11)Ca4Si2 octahedra, edges with two equivalent As(13)Ca4Si2 octahedra, edges with two equivalent As(2)Ca4Si2 octahedra, edges with two equivalent As(5)Ca4Si2 octahedra, edges with two equivalent As(7)Ca5Si octahedra, and  an edgeedge with one As(9)Ca3Si2 square pyramid. The corner-sharing octahedral tilt angles range from 3-92°. In the sixteenth As site, As(16) is bonded to one Ca(11), one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Si(3) atom to form AsCa5Si octahedra that share  a cornercorner with one As(4)Ca3Si3 octahedra, corners with two equivalent As(3)Ca4Si2 octahedra, corners with two equivalent As(8)Ca5Si octahedra,  a cornercorner with one As(9)Ca3Si2 square pyramid,  a cornercorner with one Si(5)SiAs3 tetrahedra,  an edgeedge with one As(10)Ca4Si2 octahedra, edges with two equivalent As(14)Ca5Si octahedra, edges with two equivalent As(6)Ca5Si octahedra, and edges with two equivalent As(8)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 3-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca11Si9As16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.158
_cell_length_b   7.275
_cell_length_c   17.735
_cell_angle_alpha   90.006
_cell_angle_beta   90.037
_cell_angle_gamma   111.630
_symmetry_Int_Tables_number   1
_cell_volume   858.424
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.002  0.260  0.563  1.0
  Ca  Ca1  1  0.498  0.738  0.060  1.0
  Ca  Ca2  1  0.998  0.738  0.440  1.0
  Ca  Ca3  1  0.502  0.262  0.938  1.0
  Ca  Ca4  1  0.490  0.745  0.561  1.0
  Ca  Ca5  1  0.012  0.255  0.059  1.0
  Ca  Ca6  1  0.512  0.255  0.442  1.0
  Ca  Ca7  1  0.988  0.745  0.940  1.0
  Ca  Ca8  1  0.514  0.217  0.184  1.0
  Ca  Ca9  1  0.013  0.217  0.316  1.0
  Ca  Ca10  1  0.486  0.782  0.815  1.0
  Si  Si11  1  0.970  0.787  0.130  1.0
  Si  Si12  1  0.534  0.213  0.632  1.0
  Si  Si13  1  0.030  0.211  0.869  1.0
  Si  Si14  1  0.470  0.786  0.371  1.0
  Si  Si15  1  0.922  0.318  0.759  1.0
  Si  Si16  1  0.579  0.682  0.260  1.0
  Si  Si17  1  0.079  0.683  0.240  1.0
  Si  Si18  1  0.420  0.320  0.741  1.0
  Si  Si19  1  0.984  0.790  0.678  1.0
  As  As20  1  0.212  0.031  0.807  1.0
  As  As21  1  0.278  0.963  0.313  1.0
  As  As22  1  0.778  0.963  0.187  1.0
  As  As23  1  0.729  0.029  0.688  1.0
  As  As24  1  0.240  0.996  0.569  1.0
  As  As25  1  0.250  0.993  0.062  1.0
  As  As26  1  0.748  0.994  0.439  1.0
  As  As27  1  0.749  0.007  0.939  1.0
  As  As28  1  0.227  0.514  0.695  1.0
  As  As29  1  0.270  0.493  0.197  1.0
  As  As30  1  0.769  0.492  0.304  1.0
  As  As31  1  0.736  0.514  0.799  1.0
  As  As32  1  0.754  0.510  0.573  1.0
  As  As33  1  0.756  0.499  0.068  1.0
  As  As34  1  0.257  0.498  0.433  1.0
  As  As35  1  0.244  0.500  0.932  1.0
[/CIF]
.
The crystal structure described by Ca11Si9As16 crystallizes in the triclinic P1 space group. There are eleven inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one As(13), one As(15), one As(4), one As(5), one As(7), and one As(9) atom to form CaAs6 octahedra that share corners with two equivalent Ca(11)As6 octahedra, corners with two equivalent Ca(5)As6 octahedra,  an edgeedge with one Ca(10)As6 octahedra, edges with two equivalent Ca(3)As6 octahedra, edges with two equivalent Ca(5)As6 octahedra, edges with two equivalent Ca(7)As6 octahedra, and  an edgeedge with one Si(5)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 5-8°. In the second Ca site, Ca(2) is bonded to one As(10), one As(14), one As(16), one As(3), one As(6), and one As(8) atom to form CaAs6 octahedra that share corners with two equivalent Ca(10)As6 octahedra, corners with two equivalent Ca(6)As6 octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra,  an edgeedge with one Ca(11)As6 octahedra, edges with two equivalent Ca(4)As6 octahedra, edges with two equivalent Ca(6)As6 octahedra, edges with two equivalent Ca(8)As6 octahedra, edges with two equivalent Ca(9)As6 octahedra, and  an edgeedge with one Si(6)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the third Ca site, Ca(3) is bonded to one As(11), one As(13), one As(15), one As(2), one As(5), and one As(7) atom to form CaAs6 octahedra that share corners with two equivalent Ca(7)As6 octahedra, corners with two equivalent Ca(9)As6 octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra, edges with two equivalent Ca(1)As6 octahedra, edges with two equivalent Ca(10)As6 octahedra, edges with two equivalent Ca(5)As6 octahedra, edges with two equivalent Ca(7)As6 octahedra, and  an edgeedge with one Si(7)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the fourth Ca site, Ca(4) is bonded to one As(1), one As(12), one As(14), one As(16), one As(6), and one As(8) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(8)As6 octahedra,  a cornercorner with one Si(5)SiAs3 tetrahedra,  an edgeedge with one Ca(9)As6 octahedra, edges with two equivalent Ca(11)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with two equivalent Ca(6)As6 octahedra, and edges with two equivalent Ca(8)As6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the fifth Ca site, Ca(5) is bonded to one As(13), one As(15), one As(4), one As(5), one As(7), and one As(9) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(1)As6 octahedra, corners with two equivalent Ca(10)As6 octahedra, corners with two equivalent Si(5)SiAs3 tetrahedra,  an edgeedge with one Ca(11)As6 octahedra, edges with two equivalent Ca(1)As6 octahedra, edges with two equivalent Ca(3)As6 octahedra, and edges with two equivalent Ca(7)As6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the sixth Ca site, Ca(6) is bonded to one As(10), one As(14), one As(16), one As(3), one As(6), and one As(8) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(11)As6 octahedra, corners with two equivalent Ca(2)As6 octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra, corners with two equivalent Si(6)SiAs3 tetrahedra,  an edgeedge with one Ca(10)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with two equivalent Ca(4)As6 octahedra, edges with two equivalent Ca(8)As6 octahedra, and edges with two equivalent Ca(9)As6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the seventh Ca site, Ca(7) is bonded to one As(11), one As(13), one As(15), one As(2), one As(5), and one As(7) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(3)As6 octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra, corners with two equivalent Si(7)SiAs3 tetrahedra,  an edgeedge with one Ca(9)As6 octahedra, edges with two equivalent Ca(1)As6 octahedra, edges with two equivalent Ca(10)As6 octahedra, edges with two equivalent Ca(3)As6 octahedra, and edges with two equivalent Ca(5)As6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the eighth Ca site, Ca(8) is bonded to one As(1), one As(12), one As(14), one As(16), one As(6), and one As(8) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(4)As6 octahedra, corners with two equivalent Ca(9)As6 octahedra,  a cornercorner with one Si(5)SiAs3 tetrahedra, edges with two equivalent Ca(11)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with two equivalent Ca(4)As6 octahedra, and edges with two equivalent Ca(6)As6 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the ninth Ca site, Ca(9) is bonded to one As(10), one As(11), one As(14), one As(2), one As(3), and one As(6) atom to form CaAs6 octahedra that share corners with two equivalent Ca(3)As6 octahedra, corners with two equivalent Ca(8)As6 octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra, corners with three equivalent Si(7)SiAs3 tetrahedra,  an edgeedge with one Ca(4)As6 octahedra,  an edgeedge with one Ca(7)As6 octahedra, edges with two equivalent Ca(10)As6 octahedra, edges with two equivalent Ca(2)As6 octahedra, edges with two equivalent Ca(6)As6 octahedra, and  an edgeedge with one Si(6)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the tenth Ca site, Ca(10) is bonded to one As(10), one As(11), one As(15), one As(2), one As(3), and one As(7) atom to form CaAs6 octahedra that share corners with two equivalent Ca(2)As6 octahedra, corners with two equivalent Ca(5)As6 octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra, corners with three equivalent Si(6)SiAs3 tetrahedra,  an edgeedge with one Ca(1)As6 octahedra,  an edgeedge with one Ca(6)As6 octahedra, edges with two equivalent Ca(3)As6 octahedra, edges with two equivalent Ca(7)As6 octahedra, edges with two equivalent Ca(9)As6 octahedra, and  an edgeedge with one Si(7)SiAs3 tetrahedra. The corner-sharing octahedral tilt angles range from 4-8°. In the eleventh Ca site, Ca(11) is bonded to one As(1), one As(12), one As(16), one As(4), one As(8), and one As(9) atom to form distorted CaAs6 octahedra that share corners with two equivalent Ca(1)As6 octahedra, corners with two equivalent Ca(6)As6 octahedra, corners with three equivalent Si(5)SiAs3 tetrahedra,  an edgeedge with one Ca(2)As6 octahedra,  an edgeedge with one Ca(5)As6 octahedra, edges with two equivalent Ca(4)As6 octahedra, and edges with two equivalent Ca(8)As6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. There are nine inequivalent Si sites. In the first Si site, Si(1) is bonded in a 4-coordinate geometry to one Si(7), one As(14), one As(3), and one As(6) atom. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one Si(8), one As(13), one As(4), and one As(5) atom. In the third Si site, Si(3) is bonded in a 4-coordinate geometry to one Si(5), one As(1), one As(16), and one As(8) atom. In the fourth Si site, Si(4) is bonded in a 4-coordinate geometry to one Si(6), one As(15), one As(2), and one As(7) atom. In the fifth Si site, Si(5) is bonded to one Si(3), one As(12), one As(4), and one As(9) atom to form distorted SiSiAs3 tetrahedra that share  a cornercorner with one Ca(4)As6 octahedra,  a cornercorner with one Ca(8)As6 octahedra,  a cornercorner with one As(16)Ca5Si octahedra,  a cornercorner with one As(8)Ca5Si octahedra, corners with two equivalent Ca(5)As6 octahedra, corners with three equivalent Ca(11)As6 octahedra, and  an edgeedge with one Ca(1)As6 octahedra. The corner-sharing octahedral tilt angles range from 12-81°. In the sixth Si site, Si(6) is bonded to one Si(4), one As(10), one As(11), and one As(3) atom to form distorted SiSiAs3 tetrahedra that share  a cornercorner with one Ca(3)As6 octahedra,  a cornercorner with one Ca(7)As6 octahedra,  a cornercorner with one Ca(9)As6 octahedra,  a cornercorner with one As(2)Ca4Si2 octahedra,  a cornercorner with one As(15)Ca5Si octahedra,  a cornercorner with one As(7)Ca5Si octahedra, corners with two equivalent Ca(6)As6 octahedra, corners with three equivalent Ca(10)As6 octahedra, corners with two equivalent Si(7)SiAs3 tetrahedra,  an edgeedge with one Ca(2)As6 octahedra, and  an edgeedge with one Ca(9)As6 octahedra. The corner-sharing octahedral tilt angles range from 14-82°. In the seventh Si site, Si(7) is bonded to one Si(1), one As(10), one As(11), and one As(2) atom to form distorted SiSiAs3 tetrahedra that share  a cornercorner with one Ca(10)As6 octahedra,  a cornercorner with one Ca(2)As6 octahedra,  a cornercorner with one Ca(6)As6 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra,  a cornercorner with one As(14)Ca5Si octahedra,  a cornercorner with one As(6)Ca5Si octahedra, corners with two equivalent Ca(7)As6 octahedra, corners with three equivalent Ca(9)As6 octahedra, corners with two equivalent Si(6)SiAs3 tetrahedra,  an edgeedge with one Ca(10)As6 octahedra, and  an edgeedge with one Ca(3)As6 octahedra. The corner-sharing octahedral tilt angles range from 14-82°. In the eighth Si site, Si(8) is bonded in a 4-coordinate geometry to one Si(2), one As(1), one As(12), and one As(9) atom. In the ninth Si site, Si(9) is bonded in a 5-coordinate geometry to one As(1), one As(12), one As(13), one As(4), and one As(5) atom. There are sixteen inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Ca(11), one Ca(4), one Ca(8), one Si(3), one Si(8), and one Si(9) atom. In the second As site, As(2) is bonded to one Ca(10), one Ca(3), one Ca(7), one Ca(9), one Si(4), and one Si(7) atom to form AsCa4Si2 octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(14)Ca5Si octahedra,  a cornercorner with one As(6)Ca5Si octahedra, corners with two equivalent As(13)Ca4Si2 octahedra, corners with two equivalent As(3)Ca4Si2 octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra,  an edgeedge with one As(10)Ca4Si2 octahedra,  an edgeedge with one As(5)Ca4Si2 octahedra, edges with two equivalent As(11)Ca4Si2 octahedra, edges with two equivalent As(15)Ca5Si octahedra, and edges with two equivalent As(7)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 5-93°. In the third As site, As(3) is bonded to one Ca(10), one Ca(2), one Ca(6), one Ca(9), one Si(1), and one Si(6) atom to form AsCa4Si2 octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(15)Ca5Si octahedra,  a cornercorner with one As(7)Ca5Si octahedra, corners with two equivalent As(2)Ca4Si2 octahedra, corners with two equivalent As(16)Ca5Si octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra,  an edgeedge with one As(11)Ca4Si2 octahedra,  an edgeedge with one As(8)Ca5Si octahedra, edges with two equivalent As(10)Ca4Si2 octahedra, edges with two equivalent As(14)Ca5Si octahedra, and edges with two equivalent As(6)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 5-93°. In the fourth As site, As(4) is bonded to one Ca(1), one Ca(11), one Ca(5), one Si(2), one Si(5), and one Si(9) atom to form distorted AsCa3Si3 octahedra that share  a cornercorner with one As(16)Ca5Si octahedra,  a cornercorner with one As(8)Ca5Si octahedra, corners with two equivalent As(15)Ca5Si octahedra,  an edgeedge with one As(7)Ca5Si octahedra, edges with two equivalent As(13)Ca4Si2 octahedra, edges with two equivalent As(5)Ca4Si2 octahedra, and edges with two equivalent As(9)Ca3Si2 square pyramids. The corner-sharing octahedral tilt angles range from 3-83°. In the fifth As site, As(5) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(7), one Si(2), and one Si(9) atom to form AsCa4Si2 octahedra that share corners with two equivalent As(11)Ca4Si2 octahedra, corners with two equivalent As(13)Ca4Si2 octahedra, corners with two equivalent As(9)Ca3Si2 square pyramids,  an edgeedge with one As(2)Ca4Si2 octahedra, edges with two equivalent As(4)Ca3Si3 octahedra, edges with two equivalent As(13)Ca4Si2 octahedra, edges with two equivalent As(15)Ca5Si octahedra, and edges with two equivalent As(7)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the sixth As site, As(6) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), one Ca(9), and one Si(1) atom to form AsCa5Si octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(2)Ca4Si2 octahedra, corners with two equivalent As(14)Ca5Si octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra,  an edgeedge with one As(10)Ca4Si2 octahedra, edges with two equivalent As(3)Ca4Si2 octahedra, edges with two equivalent As(14)Ca5Si octahedra, edges with two equivalent As(16)Ca5Si octahedra, and edges with two equivalent As(8)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 4-88°. In the seventh As site, As(7) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), one Ca(7), and one Si(4) atom to form AsCa5Si octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra, corners with two equivalent As(15)Ca5Si octahedra, corners with two equivalent As(9)Ca3Si2 square pyramids,  a cornercorner with one Si(6)SiAs3 tetrahedra,  an edgeedge with one As(4)Ca3Si3 octahedra,  an edgeedge with one As(11)Ca4Si2 octahedra, edges with two equivalent As(13)Ca4Si2 octahedra, edges with two equivalent As(2)Ca4Si2 octahedra, edges with two equivalent As(5)Ca4Si2 octahedra, and edges with two equivalent As(15)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 3-87°. In the eighth As site, As(8) is bonded to one Ca(11), one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Si(3) atom to form AsCa5Si octahedra that share  a cornercorner with one As(4)Ca3Si3 octahedra, corners with two equivalent As(10)Ca4Si2 octahedra, corners with two equivalent As(16)Ca5Si octahedra,  a cornercorner with one As(9)Ca3Si2 square pyramid,  a cornercorner with one Si(5)SiAs3 tetrahedra,  an edgeedge with one As(3)Ca4Si2 octahedra, edges with two equivalent As(14)Ca5Si octahedra, edges with two equivalent As(16)Ca5Si octahedra, and edges with two equivalent As(6)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 3-83°. In the ninth As site, As(9) is bonded to one Ca(1), one Ca(11), one Ca(5), one Si(5), and one Si(8) atom to form distorted AsCa3Si2 square pyramids that share  a cornercorner with one As(16)Ca5Si octahedra,  a cornercorner with one As(8)Ca5Si octahedra, corners with two equivalent As(13)Ca4Si2 octahedra, corners with two equivalent As(5)Ca4Si2 octahedra, corners with two equivalent As(7)Ca5Si octahedra,  an edgeedge with one As(15)Ca5Si octahedra, and edges with two equivalent As(4)Ca3Si3 octahedra. The corner-sharing octahedral tilt angles range from 4-96°. In the tenth As site, As(10) is bonded to one Ca(10), one Ca(2), one Ca(6), one Ca(9), one Si(6), and one Si(7) atom to form AsCa4Si2 octahedra that share  a cornercorner with one As(2)Ca4Si2 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra,  a cornercorner with one As(14)Ca5Si octahedra,  a cornercorner with one As(15)Ca5Si octahedra,  a cornercorner with one As(6)Ca5Si octahedra,  a cornercorner with one As(7)Ca5Si octahedra, corners with two equivalent As(8)Ca5Si octahedra,  an edgeedge with one As(2)Ca4Si2 octahedra,  an edgeedge with one As(14)Ca5Si octahedra,  an edgeedge with one As(16)Ca5Si octahedra,  an edgeedge with one As(6)Ca5Si octahedra, edges with two equivalent As(11)Ca4Si2 octahedra, and edges with two equivalent As(3)Ca4Si2 octahedra. The corner-sharing octahedral tilt angles range from 5-92°. In the eleventh As site, As(11) is bonded to one Ca(10), one Ca(3), one Ca(7), one Ca(9), one Si(6), and one Si(7) atom to form AsCa4Si2 octahedra that share  a cornercorner with one As(2)Ca4Si2 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra,  a cornercorner with one As(14)Ca5Si octahedra,  a cornercorner with one As(15)Ca5Si octahedra,  a cornercorner with one As(6)Ca5Si octahedra,  a cornercorner with one As(7)Ca5Si octahedra, corners with two equivalent As(5)Ca4Si2 octahedra,  an edgeedge with one As(13)Ca4Si2 octahedra,  an edgeedge with one As(3)Ca4Si2 octahedra,  an edgeedge with one As(15)Ca5Si octahedra,  an edgeedge with one As(7)Ca5Si octahedra, edges with two equivalent As(10)Ca4Si2 octahedra, and edges with two equivalent As(2)Ca4Si2 octahedra. The corner-sharing octahedral tilt angles range from 3-92°. In the twelfth As site, As(12) is bonded in a 5-coordinate geometry to one Ca(11), one Ca(4), one Ca(8), one Si(5), one Si(8), and one Si(9) atom. In the thirteenth As site, As(13) is bonded to one Ca(1), one Ca(3), one Ca(5), one Ca(7), one Si(2), and one Si(9) atom to form AsCa4Si2 octahedra that share corners with two equivalent As(2)Ca4Si2 octahedra, corners with two equivalent As(5)Ca4Si2 octahedra, corners with two equivalent As(9)Ca3Si2 square pyramids,  an edgeedge with one As(11)Ca4Si2 octahedra, edges with two equivalent As(4)Ca3Si3 octahedra, edges with two equivalent As(5)Ca4Si2 octahedra, edges with two equivalent As(15)Ca5Si octahedra, and edges with two equivalent As(7)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the fourteenth As site, As(14) is bonded to one Ca(2), one Ca(4), one Ca(6), one Ca(8), one Ca(9), and one Si(1) atom to form AsCa5Si octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(2)Ca4Si2 octahedra, corners with two equivalent As(6)Ca5Si octahedra,  a cornercorner with one Si(7)SiAs3 tetrahedra,  an edgeedge with one As(10)Ca4Si2 octahedra, edges with two equivalent As(3)Ca4Si2 octahedra, edges with two equivalent As(16)Ca5Si octahedra, edges with two equivalent As(6)Ca5Si octahedra, and edges with two equivalent As(8)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 4-92°. In the fifteenth As site, As(15) is bonded to one Ca(1), one Ca(10), one Ca(3), one Ca(5), one Ca(7), and one Si(4) atom to form AsCa5Si octahedra that share  a cornercorner with one As(10)Ca4Si2 octahedra,  a cornercorner with one As(11)Ca4Si2 octahedra,  a cornercorner with one As(3)Ca4Si2 octahedra, corners with two equivalent As(4)Ca3Si3 octahedra, corners with two equivalent As(7)Ca5Si octahedra,  a cornercorner with one Si(6)SiAs3 tetrahedra,  an edgeedge with one As(11)Ca4Si2 octahedra, edges with two equivalent As(13)Ca4Si2 octahedra, edges with two equivalent As(2)Ca4Si2 octahedra, edges with two equivalent As(5)Ca4Si2 octahedra, edges with two equivalent As(7)Ca5Si octahedra, and  an edgeedge with one As(9)Ca3Si2 square pyramid. The corner-sharing octahedral tilt angles range from 3-92°. In the sixteenth As site, As(16) is bonded to one Ca(11), one Ca(2), one Ca(4), one Ca(6), one Ca(8), and one Si(3) atom to form AsCa5Si octahedra that share  a cornercorner with one As(4)Ca3Si3 octahedra, corners with two equivalent As(3)Ca4Si2 octahedra, corners with two equivalent As(8)Ca5Si octahedra,  a cornercorner with one As(9)Ca3Si2 square pyramid,  a cornercorner with one Si(5)SiAs3 tetrahedra,  an edgeedge with one As(10)Ca4Si2 octahedra, edges with two equivalent As(14)Ca5Si octahedra, edges with two equivalent As(6)Ca5Si octahedra, and edges with two equivalent As(8)Ca5Si octahedra. The corner-sharing octahedral tilt angles range from 3-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca11Si9As16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.158
_cell_length_b   7.275
_cell_length_c   17.735
_cell_angle_alpha   90.006
_cell_angle_beta   90.037
_cell_angle_gamma   111.630
_symmetry_Int_Tables_number   1
_cell_volume   858.424
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.002  0.260  0.563  1.0
  Ca  Ca1  1  0.498  0.738  0.060  1.0
  Ca  Ca2  1  0.998  0.738  0.440  1.0
  Ca  Ca3  1  0.502  0.262  0.938  1.0
  Ca  Ca4  1  0.490  0.745  0.561  1.0
  Ca  Ca5  1  0.012  0.255  0.059  1.0
  Ca  Ca6  1  0.512  0.255  0.442  1.0
  Ca  Ca7  1  0.988  0.745  0.940  1.0
  Ca  Ca8  1  0.514  0.217  0.184  1.0
  Ca  Ca9  1  0.013  0.217  0.316  1.0
  Ca  Ca10  1  0.486  0.782  0.815  1.0
  Si  Si11  1  0.970  0.787  0.130  1.0
  Si  Si12  1  0.534  0.213  0.632  1.0
  Si  Si13  1  0.030  0.211  0.869  1.0
  Si  Si14  1  0.470  0.786  0.371  1.0
  Si  Si15  1  0.922  0.318  0.759  1.0
  Si  Si16  1  0.579  0.682  0.260  1.0
  Si  Si17  1  0.079  0.683  0.240  1.0
  Si  Si18  1  0.420  0.320  0.741  1.0
  Si  Si19  1  0.984  0.790  0.678  1.0
  As  As20  1  0.212  0.031  0.807  1.0
  As  As21  1  0.278  0.963  0.313  1.0
  As  As22  1  0.778  0.963  0.187  1.0
  As  As23  1  0.729  0.029  0.688  1.0
  As  As24  1  0.240  0.996  0.569  1.0
  As  As25  1  0.250  0.993  0.062  1.0
  As  As26  1  0.748  0.994  0.439  1.0
  As  As27  1  0.749  0.007  0.939  1.0
  As  As28  1  0.227  0.514  0.695  1.0
  As  As29  1  0.270  0.493  0.197  1.0
  As  As30  1  0.769  0.492  0.304  1.0
  As  As31  1  0.736  0.514  0.799  1.0
  As  As32  1  0.754  0.510  0.573  1.0
  As  As33  1  0.756  0.499  0.068  1.0
  As  As34  1  0.257  0.498  0.433  1.0
  As  As35  1  0.244  0.500  0.932  1.0
[/CIF]
.