The material described by Ca2ZnSb2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. There are eighteen inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Zn(1), one Sb(8), two equivalent Sb(17), and two equivalent Sb(9) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent Zn(2), one Sb(7), two equivalent Sb(10), and two equivalent Sb(17) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to two equivalent Zn(3), one Sb(1), one Sb(6), two equivalent Sb(11), and two equivalent Sb(18) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to two equivalent Zn(4), one Sb(5), two equivalent Sb(12), and two equivalent Sb(18) atoms. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to two equivalent Zn(1), two equivalent Zn(5), one Sb(3), two equivalent Sb(16), and two equivalent Sb(9) atoms. In the sixth Ca site, Ca(6) is bonded in a 7-coordinate geometry to two equivalent Zn(2), two equivalent Zn(6), one Sb(4), two equivalent Sb(10), and two equivalent Sb(15) atoms. In the seventh Ca site, Ca(7) is bonded in a 7-coordinate geometry to two equivalent Zn(7), one Sb(1), one Sb(7), two equivalent Sb(11), and two equivalent Sb(14) atoms. In the eighth Ca site, Ca(8) is bonded in a 11-coordinate geometry to one Zn(9), two equivalent Zn(4), two equivalent Zn(8), one Sb(2), one Sb(8), two equivalent Sb(12), and two equivalent Sb(13) atoms. In the ninth Ca site, Ca(9) is bonded in a 7-coordinate geometry to one Zn(9), one Sb(5), one Sb(8), two equivalent Sb(13), and two equivalent Sb(9) atoms. In the tenth Ca site, Ca(10) is bonded to one Sb(6), one Sb(7), two equivalent Sb(10), and two equivalent Sb(14) atoms to form a mixture of corner and edge-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the eleventh Ca site, Ca(11) is bonded to one Sb(6), one Sb(7), two equivalent Sb(11), and two equivalent Sb(15) atoms to form CaSb6 octahedra that share corners with two equivalent Ca(10)Sb6 octahedra, corners with two equivalent Ca(13)Zn2Sb6 octahedra, and edges with two equivalent Ca(11)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. In the twelfth Ca site, Ca(12) is bonded to one Sb(5), one Sb(8), two equivalent Sb(12), and two equivalent Sb(16) atoms to form CaSb6 octahedra that share corners with two equivalent Ca(13)Zn2Sb6 octahedra and edges with two equivalent Ca(12)Sb6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the thirteenth Ca site, Ca(13) is bonded to one Zn(1), one Zn(2), one Sb(15), one Sb(16), two equivalent Sb(3), and two equivalent Sb(4) atoms to form distorted CaZn2Sb6 octahedra that share corners with two equivalent Ca(11)Sb6 octahedra, corners with two equivalent Ca(12)Sb6 octahedra, and edges with two equivalent Ca(13)Zn2Sb6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourteenth Ca site, Ca(14) is bonded in a 6-coordinate geometry to one Zn(4), two equivalent Zn(9), one Sb(13), one Sb(14), two equivalent Sb(1), and two equivalent Sb(2) atoms. In the fifteenth Ca site, Ca(15) is bonded in a 9-coordinate geometry to one Zn(3), two equivalent Zn(9), one Sb(13), one Sb(18), two equivalent Sb(1), and two equivalent Sb(5) atoms. In the sixteenth Ca site, Ca(16) is bonded in a 7-coordinate geometry to one Zn(4), one Sb(14), one Sb(18), two equivalent Sb(2), and two equivalent Sb(6) atoms. In the seventeenth Ca site, Ca(17) is bonded in a 7-coordinate geometry to one Zn(1), one Sb(15), one Sb(17), two equivalent Sb(3), and two equivalent Sb(7) atoms. In the eighteenth Ca site, Ca(18) is bonded in a 7-coordinate geometry to one Zn(2), one Sb(16), one Sb(17), two equivalent Sb(4), and two equivalent Sb(8) atoms. There are nine inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to one Ca(13), one Ca(17), two equivalent Ca(1), two equivalent Ca(5), one Sb(17), one Sb(9), and two equivalent Sb(3) atoms. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to one Ca(13), one Ca(18), two equivalent Ca(2), two equivalent Ca(6), one Sb(10), one Sb(17), and two equivalent Sb(4) atoms. In the third Zn site, Zn(3) is bonded in a 7-coordinate geometry to one Ca(15), two equivalent Ca(3), one Sb(11), one Sb(18), and two equivalent Sb(1) atoms. In the fourth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Ca(14), one Ca(16), two equivalent Ca(4), two equivalent Ca(8), one Sb(12), one Sb(18), and two equivalent Sb(2) atoms. In the fifth Zn site, Zn(5) is bonded in a 6-coordinate geometry to two equivalent Ca(5), one Sb(16), one Sb(9), and two equivalent Sb(5) atoms. In the sixth Zn site, Zn(6) is bonded in a 6-coordinate geometry to two equivalent Ca(6), one Sb(10), one Sb(15), and two equivalent Sb(6) atoms. In the seventh Zn site, Zn(7) is bonded in a 6-coordinate geometry to two equivalent Ca(7), one Sb(11), one Sb(14), and two equivalent Sb(7) atoms. In the eighth Zn site, Zn(8) is bonded in a 6-coordinate geometry to two equivalent Ca(8), one Sb(12), one Sb(13), and two equivalent Sb(8) atoms. In the ninth Zn site, Zn(9) is bonded in a 9-coordinate geometry to one Ca(8), one Ca(9), two equivalent Ca(14), two equivalent Ca(15), one Sb(1), and two equivalent Sb(13) atoms. There are eighteen inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Ca(3), one Ca(7), two equivalent Ca(14), two equivalent Ca(15), one Zn(9), and two equivalent Zn(3) atoms. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Ca(8), two equivalent Ca(14), two equivalent Ca(16), and two equivalent Zn(4) atoms. In the third Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ca(5), two equivalent Ca(13), two equivalent Ca(17), and two equivalent Zn(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 7-coordinate geometry to one Ca(6), two equivalent Ca(13), two equivalent Ca(18), and two equivalent Zn(2) atoms. In the fifth Sb site, Sb(5) is bonded in a 7-coordinate geometry to one Ca(12), one Ca(4), one Ca(9), two equivalent Ca(15), and two equivalent Zn(5) atoms. In the sixth Sb site, Sb(6) is bonded in a 7-coordinate geometry to one Ca(10), one Ca(11), one Ca(3), two equivalent Ca(16), and two equivalent Zn(6) atoms. In the seventh Sb site, Sb(7) is bonded in a 8-coordinate geometry to one Ca(10), one Ca(11), one Ca(2), one Ca(7), two equivalent Ca(17), and two equivalent Zn(7) atoms. In the eighth Sb site, Sb(8) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(12), one Ca(8), one Ca(9), two equivalent Ca(18), and two equivalent Zn(8) atoms. In the ninth Sb site, Sb(9) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(5), two equivalent Ca(9), one Zn(1), and one Zn(5) atom. In the tenth Sb site, Sb(10) is bonded in a 8-coordinate geometry to two equivalent Ca(10), two equivalent Ca(2), two equivalent Ca(6), one Zn(2), and one Zn(6) atom. In the eleventh Sb site, Sb(11) is bonded in a 8-coordinate geometry to two equivalent Ca(11), two equivalent Ca(3), two equivalent Ca(7), one Zn(3), and one Zn(7) atom. In the twelfth Sb site, Sb(12) is bonded in a 8-coordinate geometry to two equivalent Ca(12), two equivalent Ca(4), two equivalent Ca(8), one Zn(4), and one Zn(8) atom. In the thirteenth Sb site, Sb(13) is bonded in a 9-coordinate geometry to one Ca(14), one Ca(15), two equivalent Ca(8), two equivalent Ca(9), one Zn(8), and two equivalent Zn(9) atoms. In the fourteenth Sb site, Sb(14) is bonded to one Ca(14), one Ca(16), two equivalent Ca(10), two equivalent Ca(7), and one Zn(7) atom to form distorted edge-sharing SbCa6Zn pentagonal bipyramids. In the fifteenth Sb site, Sb(15) is bonded to one Ca(13), one Ca(17), two equivalent Ca(11), two equivalent Ca(6), and one Zn(6) atom to form a mixture of distorted corner and edge-sharing SbCa6Zn pentagonal bipyramids. In the sixteenth Sb site, Sb(16) is bonded to one Ca(13), one Ca(18), two equivalent Ca(12), two equivalent Ca(5), and one Zn(5) atom to form a mixture of distorted corner and edge-sharing SbCa6Zn pentagonal bipyramids. In the seventeenth Sb site, Sb(17) is bonded in a distorted body-centered cubic geometry to one Ca(17), one Ca(18), two equivalent Ca(1), two equivalent Ca(2), one Zn(1), and one Zn(2) atom. In the eighteenth Sb site, Sb(18) is bonded in a distorted body-centered cubic geometry to one Ca(15), one Ca(16), two equivalent Ca(3), two equivalent Ca(4), one Zn(3), and one Zn(4) atom. is represented by the CIF card [CIF]
data_Ca2ZnSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.603
_cell_length_b   12.539
_cell_length_c   22.003
_cell_angle_alpha   89.692
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1270.035
_cell_formula_units_Z   9
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  0.000  0.064  0.589  1.0
  Ca  Ca1  1  0.000  0.937  0.409  1.0
  Ca  Ca2  1  0.000  0.442  0.093  1.0
  Ca  Ca3  1  0.000  0.563  0.910  1.0
  Ca  Ca4  1  0.000  0.367  0.636  1.0
  Ca  Ca5  1  0.000  0.635  0.363  1.0
  Ca  Ca6  1  0.000  0.132  0.142  1.0
  Ca  Ca7  1  0.000  0.854  0.861  1.0
  Ca  Ca8  1  0.000  0.125  0.755  1.0
  Ca  Ca9  1  0.000  0.879  0.237  1.0
  Ca  Ca10  1  0.000  0.380  0.263  1.0
  Ca  Ca11  1  0.000  0.619  0.736  1.0
  Ca  Ca12  1  0.500  0.500  0.500  1.0
  Ca  Ca13  1  0.500  0.995  0.004  1.0
  Ca  Ca14  1  0.500  0.299  0.898  1.0
  Ca  Ca15  1  0.500  0.715  0.104  1.0
  Ca  Ca16  1  0.500  0.214  0.397  1.0
  Ca  Ca17  1  0.500  0.786  0.601  1.0
  Zn  Zn18  1  0.500  0.222  0.545  1.0
  Zn  Zn19  1  0.500  0.777  0.454  1.0
  Zn  Zn20  1  0.500  0.283  0.046  1.0
  Zn  Zn21  1  0.500  0.723  0.954  1.0
  Zn  Zn22  1  0.500  0.381  0.737  1.0
  Zn  Zn23  1  0.500  0.619  0.263  1.0
  Zn  Zn24  1  0.500  0.117  0.238  1.0
  Zn  Zn25  1  0.500  0.872  0.760  1.0
  Zn  Zn26  1  0.000  0.105  0.896  1.0
  Sb  Sb27  1  0.000  0.197  0.002  1.0
  Sb  Sb28  1  0.000  0.806  0.004  1.0
  Sb  Sb29  1  0.000  0.306  0.495  1.0
  Sb  Sb30  1  0.000  0.694  0.506  1.0
  Sb  Sb31  1  0.000  0.374  0.807  1.0
  Sb  Sb32  1  0.000  0.622  0.194  1.0
  Sb  Sb33  1  0.000  0.123  0.305  1.0
  Sb  Sb34  1  0.000  0.882  0.696  1.0
  Sb  Sb35  1  0.500  0.191  0.667  1.0
  Sb  Sb36  1  0.500  0.810  0.332  1.0
  Sb  Sb37  1  0.500  0.309  0.166  1.0
  Sb  Sb38  1  0.500  0.688  0.832  1.0
  Sb  Sb39  1  0.500  0.041  0.852  1.0
  Sb  Sb40  1  0.500  0.960  0.147  1.0
  Sb  Sb41  1  0.500  0.460  0.352  1.0
  Sb  Sb42  1  0.500  0.539  0.649  1.0
  Sb  Sb43  1  0.500  0.999  0.501  1.0
  Sb  Sb44  1  0.500  0.499  0.999  1.0
[/CIF]
.
The material described by Ca2ZnSb2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic Pm space group. There are eighteen inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent Zn(1), one Sb(8), two equivalent Sb(17), and two equivalent Sb(9) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent Zn(2), one Sb(7), two equivalent Sb(10), and two equivalent Sb(17) atoms. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to two equivalent Zn(3), one Sb(1), one Sb(6), two equivalent Sb(11), and two equivalent Sb(18) atoms. In the fourth Ca site, Ca(4) is bonded in a 7-coordinate geometry to two equivalent Zn(4), one Sb(5), two equivalent Sb(12), and two equivalent Sb(18) atoms. In the fifth Ca site, Ca(5) is bonded in a 7-coordinate geometry to two equivalent Zn(1), two equivalent Zn(5), one Sb(3), two equivalent Sb(16), and two equivalent Sb(9) atoms. In the sixth Ca site, Ca(6) is bonded in a 7-coordinate geometry to two equivalent Zn(2), two equivalent Zn(6), one Sb(4), two equivalent Sb(10), and two equivalent Sb(15) atoms. In the seventh Ca site, Ca(7) is bonded in a 7-coordinate geometry to two equivalent Zn(7), one Sb(1), one Sb(7), two equivalent Sb(11), and two equivalent Sb(14) atoms. In the eighth Ca site, Ca(8) is bonded in a 11-coordinate geometry to one Zn(9), two equivalent Zn(4), two equivalent Zn(8), one Sb(2), one Sb(8), two equivalent Sb(12), and two equivalent Sb(13) atoms. In the ninth Ca site, Ca(9) is bonded in a 7-coordinate geometry to one Zn(9), one Sb(5), one Sb(8), two equivalent Sb(13), and two equivalent Sb(9) atoms. In the tenth Ca site, Ca(10) is bonded to one Sb(6), one Sb(7), two equivalent Sb(10), and two equivalent Sb(14) atoms to form a mixture of corner and edge-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles range from 42-43°. In the eleventh Ca site, Ca(11) is bonded to one Sb(6), one Sb(7), two equivalent Sb(11), and two equivalent Sb(15) atoms to form CaSb6 octahedra that share corners with two equivalent Ca(10)Sb6 octahedra, corners with two equivalent Ca(13)Zn2Sb6 octahedra, and edges with two equivalent Ca(11)Sb6 octahedra. The corner-sharing octahedral tilt angles range from 42-49°. In the twelfth Ca site, Ca(12) is bonded to one Sb(5), one Sb(8), two equivalent Sb(12), and two equivalent Sb(16) atoms to form CaSb6 octahedra that share corners with two equivalent Ca(13)Zn2Sb6 octahedra and edges with two equivalent Ca(12)Sb6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the thirteenth Ca site, Ca(13) is bonded to one Zn(1), one Zn(2), one Sb(15), one Sb(16), two equivalent Sb(3), and two equivalent Sb(4) atoms to form distorted CaZn2Sb6 octahedra that share corners with two equivalent Ca(11)Sb6 octahedra, corners with two equivalent Ca(12)Sb6 octahedra, and edges with two equivalent Ca(13)Zn2Sb6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the fourteenth Ca site, Ca(14) is bonded in a 6-coordinate geometry to one Zn(4), two equivalent Zn(9), one Sb(13), one Sb(14), two equivalent Sb(1), and two equivalent Sb(2) atoms. In the fifteenth Ca site, Ca(15) is bonded in a 9-coordinate geometry to one Zn(3), two equivalent Zn(9), one Sb(13), one Sb(18), two equivalent Sb(1), and two equivalent Sb(5) atoms. In the sixteenth Ca site, Ca(16) is bonded in a 7-coordinate geometry to one Zn(4), one Sb(14), one Sb(18), two equivalent Sb(2), and two equivalent Sb(6) atoms. In the seventeenth Ca site, Ca(17) is bonded in a 7-coordinate geometry to one Zn(1), one Sb(15), one Sb(17), two equivalent Sb(3), and two equivalent Sb(7) atoms. In the eighteenth Ca site, Ca(18) is bonded in a 7-coordinate geometry to one Zn(2), one Sb(16), one Sb(17), two equivalent Sb(4), and two equivalent Sb(8) atoms. There are nine inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 10-coordinate geometry to one Ca(13), one Ca(17), two equivalent Ca(1), two equivalent Ca(5), one Sb(17), one Sb(9), and two equivalent Sb(3) atoms. In the second Zn site, Zn(2) is bonded in a 10-coordinate geometry to one Ca(13), one Ca(18), two equivalent Ca(2), two equivalent Ca(6), one Sb(10), one Sb(17), and two equivalent Sb(4) atoms. In the third Zn site, Zn(3) is bonded in a 7-coordinate geometry to one Ca(15), two equivalent Ca(3), one Sb(11), one Sb(18), and two equivalent Sb(1) atoms. In the fourth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Ca(14), one Ca(16), two equivalent Ca(4), two equivalent Ca(8), one Sb(12), one Sb(18), and two equivalent Sb(2) atoms. In the fifth Zn site, Zn(5) is bonded in a 6-coordinate geometry to two equivalent Ca(5), one Sb(16), one Sb(9), and two equivalent Sb(5) atoms. In the sixth Zn site, Zn(6) is bonded in a 6-coordinate geometry to two equivalent Ca(6), one Sb(10), one Sb(15), and two equivalent Sb(6) atoms. In the seventh Zn site, Zn(7) is bonded in a 6-coordinate geometry to two equivalent Ca(7), one Sb(11), one Sb(14), and two equivalent Sb(7) atoms. In the eighth Zn site, Zn(8) is bonded in a 6-coordinate geometry to two equivalent Ca(8), one Sb(12), one Sb(13), and two equivalent Sb(8) atoms. In the ninth Zn site, Zn(9) is bonded in a 9-coordinate geometry to one Ca(8), one Ca(9), two equivalent Ca(14), two equivalent Ca(15), one Sb(1), and two equivalent Sb(13) atoms. There are eighteen inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 9-coordinate geometry to one Ca(3), one Ca(7), two equivalent Ca(14), two equivalent Ca(15), one Zn(9), and two equivalent Zn(3) atoms. In the second Sb site, Sb(2) is bonded in a 7-coordinate geometry to one Ca(8), two equivalent Ca(14), two equivalent Ca(16), and two equivalent Zn(4) atoms. In the third Sb site, Sb(3) is bonded in a 7-coordinate geometry to one Ca(5), two equivalent Ca(13), two equivalent Ca(17), and two equivalent Zn(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 7-coordinate geometry to one Ca(6), two equivalent Ca(13), two equivalent Ca(18), and two equivalent Zn(2) atoms. In the fifth Sb site, Sb(5) is bonded in a 7-coordinate geometry to one Ca(12), one Ca(4), one Ca(9), two equivalent Ca(15), and two equivalent Zn(5) atoms. In the sixth Sb site, Sb(6) is bonded in a 7-coordinate geometry to one Ca(10), one Ca(11), one Ca(3), two equivalent Ca(16), and two equivalent Zn(6) atoms. In the seventh Sb site, Sb(7) is bonded in a 8-coordinate geometry to one Ca(10), one Ca(11), one Ca(2), one Ca(7), two equivalent Ca(17), and two equivalent Zn(7) atoms. In the eighth Sb site, Sb(8) is bonded in a 7-coordinate geometry to one Ca(1), one Ca(12), one Ca(8), one Ca(9), two equivalent Ca(18), and two equivalent Zn(8) atoms. In the ninth Sb site, Sb(9) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Ca(5), two equivalent Ca(9), one Zn(1), and one Zn(5) atom. In the tenth Sb site, Sb(10) is bonded in a 8-coordinate geometry to two equivalent Ca(10), two equivalent Ca(2), two equivalent Ca(6), one Zn(2), and one Zn(6) atom. In the eleventh Sb site, Sb(11) is bonded in a 8-coordinate geometry to two equivalent Ca(11), two equivalent Ca(3), two equivalent Ca(7), one Zn(3), and one Zn(7) atom. In the twelfth Sb site, Sb(12) is bonded in a 8-coordinate geometry to two equivalent Ca(12), two equivalent Ca(4), two equivalent Ca(8), one Zn(4), and one Zn(8) atom. In the thirteenth Sb site, Sb(13) is bonded in a 9-coordinate geometry to one Ca(14), one Ca(15), two equivalent Ca(8), two equivalent Ca(9), one Zn(8), and two equivalent Zn(9) atoms. In the fourteenth Sb site, Sb(14) is bonded to one Ca(14), one Ca(16), two equivalent Ca(10), two equivalent Ca(7), and one Zn(7) atom to form distorted edge-sharing SbCa6Zn pentagonal bipyramids. In the fifteenth Sb site, Sb(15) is bonded to one Ca(13), one Ca(17), two equivalent Ca(11), two equivalent Ca(6), and one Zn(6) atom to form a mixture of distorted corner and edge-sharing SbCa6Zn pentagonal bipyramids. In the sixteenth Sb site, Sb(16) is bonded to one Ca(13), one Ca(18), two equivalent Ca(12), two equivalent Ca(5), and one Zn(5) atom to form a mixture of distorted corner and edge-sharing SbCa6Zn pentagonal bipyramids. In the seventeenth Sb site, Sb(17) is bonded in a distorted body-centered cubic geometry to one Ca(17), one Ca(18), two equivalent Ca(1), two equivalent Ca(2), one Zn(1), and one Zn(2) atom. In the eighteenth Sb site, Sb(18) is bonded in a distorted body-centered cubic geometry to one Ca(15), one Ca(16), two equivalent Ca(3), two equivalent Ca(4), one Zn(3), and one Zn(4) atom. is represented by the CIF card [CIF]
data_Ca2ZnSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.603
_cell_length_b   12.539
_cell_length_c   22.003
_cell_angle_alpha   89.692
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1270.035
_cell_formula_units_Z   9
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  0.000  0.064  0.589  1.0
  Ca  Ca1  1  0.000  0.937  0.409  1.0
  Ca  Ca2  1  0.000  0.442  0.093  1.0
  Ca  Ca3  1  0.000  0.563  0.910  1.0
  Ca  Ca4  1  0.000  0.367  0.636  1.0
  Ca  Ca5  1  0.000  0.635  0.363  1.0
  Ca  Ca6  1  0.000  0.132  0.142  1.0
  Ca  Ca7  1  0.000  0.854  0.861  1.0
  Ca  Ca8  1  0.000  0.125  0.755  1.0
  Ca  Ca9  1  0.000  0.879  0.237  1.0
  Ca  Ca10  1  0.000  0.380  0.263  1.0
  Ca  Ca11  1  0.000  0.619  0.736  1.0
  Ca  Ca12  1  0.500  0.500  0.500  1.0
  Ca  Ca13  1  0.500  0.995  0.004  1.0
  Ca  Ca14  1  0.500  0.299  0.898  1.0
  Ca  Ca15  1  0.500  0.715  0.104  1.0
  Ca  Ca16  1  0.500  0.214  0.397  1.0
  Ca  Ca17  1  0.500  0.786  0.601  1.0
  Zn  Zn18  1  0.500  0.222  0.545  1.0
  Zn  Zn19  1  0.500  0.777  0.454  1.0
  Zn  Zn20  1  0.500  0.283  0.046  1.0
  Zn  Zn21  1  0.500  0.723  0.954  1.0
  Zn  Zn22  1  0.500  0.381  0.737  1.0
  Zn  Zn23  1  0.500  0.619  0.263  1.0
  Zn  Zn24  1  0.500  0.117  0.238  1.0
  Zn  Zn25  1  0.500  0.872  0.760  1.0
  Zn  Zn26  1  0.000  0.105  0.896  1.0
  Sb  Sb27  1  0.000  0.197  0.002  1.0
  Sb  Sb28  1  0.000  0.806  0.004  1.0
  Sb  Sb29  1  0.000  0.306  0.495  1.0
  Sb  Sb30  1  0.000  0.694  0.506  1.0
  Sb  Sb31  1  0.000  0.374  0.807  1.0
  Sb  Sb32  1  0.000  0.622  0.194  1.0
  Sb  Sb33  1  0.000  0.123  0.305  1.0
  Sb  Sb34  1  0.000  0.882  0.696  1.0
  Sb  Sb35  1  0.500  0.191  0.667  1.0
  Sb  Sb36  1  0.500  0.810  0.332  1.0
  Sb  Sb37  1  0.500  0.309  0.166  1.0
  Sb  Sb38  1  0.500  0.688  0.832  1.0
  Sb  Sb39  1  0.500  0.041  0.852  1.0
  Sb  Sb40  1  0.500  0.960  0.147  1.0
  Sb  Sb41  1  0.500  0.460  0.352  1.0
  Sb  Sb42  1  0.500  0.539  0.649  1.0
  Sb  Sb43  1  0.500  0.999  0.501  1.0
  Sb  Sb44  1  0.500  0.499  0.999  1.0
[/CIF]
.