The material described by CaSiO3 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(9), two equivalent O(7), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form CaO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, edges with two equivalent Ca(3)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. In the third Ca site, Ca(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form distorted CaO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra, edges with two equivalent Ca(2)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(4), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra, and  an edgeedge with one Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra, corners with three equivalent Ca(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-62°. In the third Si site, Si(3) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-63°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), one Si(1), and one Si(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(3), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(3), and one Si(3) atom. In the seventh O site, O(7) is bonded to one Ca(3), two equivalent Ca(1), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the eighth O site, O(8) is bonded to one Ca(2), two equivalent Ca(1), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.084
_cell_length_b   7.325
_cell_length_c   7.933
_cell_angle_alpha   103.398
_cell_angle_beta   95.281
_cell_angle_gamma   90.049
_symmetry_Int_Tables_number   1
_cell_volume   398.683
_cell_formula_units_Z   6
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  0.529  0.751  0.505  1.0
  Ca  Ca1  1  0.471  0.249  0.495  1.0
  Ca  Ca2  1  0.764  0.930  0.204  1.0
  Ca  Ca3  1  0.236  0.070  0.796  1.0
  Ca  Ca4  1  0.761  0.423  0.200  1.0
  Ca  Ca5  1  0.239  0.577  0.800  1.0
  Si  Si6  1  0.057  0.723  0.397  1.0
  Si  Si7  1  0.943  0.277  0.603  1.0
  Si  Si8  1  0.270  0.954  0.185  1.0
  Si  Si9  1  0.730  0.046  0.815  1.0
  Si  Si10  1  0.269  0.388  0.185  1.0
  Si  Si11  1  0.731  0.612  0.815  1.0
  O  O12  1  0.093  0.513  0.272  1.0
  O  O13  1  0.907  0.487  0.728  1.0
  O  O14  1  0.094  0.871  0.271  1.0
  O  O15  1  0.906  0.129  0.729  1.0
  O  O16  1  0.227  0.179  0.220  1.0
  O  O17  1  0.773  0.821  0.780  1.0
  O  O18  1  0.830  0.726  0.403  1.0
  O  O19  1  0.170  0.274  0.597  1.0
  O  O20  1  0.264  0.867  0.980  1.0
  O  O21  1  0.736  0.133  0.020  1.0
  O  O22  1  0.265  0.373  0.981  1.0
  O  O23  1  0.735  0.627  0.019  1.0
  O  O24  1  0.536  0.536  0.697  1.0
  O  O25  1  0.464  0.464  0.303  1.0
  O  O26  1  0.535  0.063  0.698  1.0
  O  O27  1  0.465  0.937  0.302  1.0
  O  O28  1  0.799  0.232  0.429  1.0
  O  O29  1  0.201  0.768  0.571  1.0
[/CIF]
.
The material described by CaSiO3 crystallizes in the triclinic P-1 space group. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), one O(9), two equivalent O(7), and two equivalent O(8) atoms. In the second Ca site, Ca(2) is bonded to one O(2), one O(4), one O(5), one O(6), one O(8), and one O(9) atom to form CaO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra, edges with two equivalent Ca(3)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. In the third Ca site, Ca(3) is bonded to one O(1), one O(4), one O(5), one O(6), one O(7), and one O(9) atom to form distorted CaO6 octahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra, edges with two equivalent Ca(2)O6 octahedra, and  an edgeedge with one Si(1)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(4), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra,  a cornercorner with one Ca(3)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra, and  an edgeedge with one Ca(3)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra, corners with three equivalent Ca(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-62°. In the third Si site, Si(3) is bonded to one O(1), one O(3), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Ca(2)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-63°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(3), one Si(1), and one Si(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(2), one Si(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ca(1), one Si(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(3), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ca(2), one Ca(3), and one Si(3) atom. In the seventh O site, O(7) is bonded to one Ca(3), two equivalent Ca(1), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the eighth O site, O(8) is bonded to one Ca(2), two equivalent Ca(1), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Ca(2), one Ca(3), and one Si(1) atom. is represented by the CIF file [CIF]
data_CaSiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.084
_cell_length_b   7.325
_cell_length_c   7.933
_cell_angle_alpha   103.398
_cell_angle_beta   95.281
_cell_angle_gamma   90.049
_symmetry_Int_Tables_number   1
_cell_volume   398.683
_cell_formula_units_Z   6
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  0.529  0.751  0.505  1.0
  Ca  Ca1  1  0.471  0.249  0.495  1.0
  Ca  Ca2  1  0.764  0.930  0.204  1.0
  Ca  Ca3  1  0.236  0.070  0.796  1.0
  Ca  Ca4  1  0.761  0.423  0.200  1.0
  Ca  Ca5  1  0.239  0.577  0.800  1.0
  Si  Si6  1  0.057  0.723  0.397  1.0
  Si  Si7  1  0.943  0.277  0.603  1.0
  Si  Si8  1  0.270  0.954  0.185  1.0
  Si  Si9  1  0.730  0.046  0.815  1.0
  Si  Si10  1  0.269  0.388  0.185  1.0
  Si  Si11  1  0.731  0.612  0.815  1.0
  O  O12  1  0.093  0.513  0.272  1.0
  O  O13  1  0.907  0.487  0.728  1.0
  O  O14  1  0.094  0.871  0.271  1.0
  O  O15  1  0.906  0.129  0.729  1.0
  O  O16  1  0.227  0.179  0.220  1.0
  O  O17  1  0.773  0.821  0.780  1.0
  O  O18  1  0.830  0.726  0.403  1.0
  O  O19  1  0.170  0.274  0.597  1.0
  O  O20  1  0.264  0.867  0.980  1.0
  O  O21  1  0.736  0.133  0.020  1.0
  O  O22  1  0.265  0.373  0.981  1.0
  O  O23  1  0.735  0.627  0.019  1.0
  O  O24  1  0.536  0.536  0.697  1.0
  O  O25  1  0.464  0.464  0.303  1.0
  O  O26  1  0.535  0.063  0.698  1.0
  O  O27  1  0.465  0.937  0.302  1.0
  O  O28  1  0.799  0.232  0.429  1.0
  O  O29  1  0.201  0.768  0.571  1.0
[/CIF]
.