The material described by CaSiO4 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing SiO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_CaSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.849
_cell_length_b   10.698
_cell_length_c   6.511
_cell_angle_alpha   83.217
_cell_angle_beta   63.715
_cell_angle_gamma   33.068
_symmetry_Int_Tables_number   1
_cell_volume   345.566
_cell_formula_units_Z   4
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  0.475  0.170  0.363  1.0
  Ca  Ca1  1  0.992  0.363  0.170  1.0
  Ca  Ca2  1  0.887  0.258  0.775  1.0
  Ca  Ca3  1  0.080  0.775  0.258  1.0
  Si  Si4  1  0.093  0.782  0.727  1.0
  Si  Si5  1  0.397  0.727  0.782  1.0
  Si  Si6  1  0.523  0.853  0.157  1.0
  Si  Si7  1  0.468  0.157  0.853  1.0
  O  O8  1  0.485  0.015  0.015  1.0
  O  O9  1  0.235  0.765  0.765  1.0
  O  O10  1  0.310  0.515  0.468  1.0
  O  O11  1  0.707  0.468  0.515  1.0
  O  O12  1  0.782  0.543  0.940  1.0
  O  O13  1  0.735  0.940  0.543  1.0
  O  O14  1  0.913  0.856  0.012  1.0
  O  O15  1  0.219  0.012  0.856  1.0
  O  O16  1  0.238  0.031  0.337  1.0
  O  O17  1  0.394  0.337  0.031  1.0
  O  O18  1  0.908  0.027  0.668  1.0
  O  O19  1  0.397  0.668  0.027  1.0
  O  O20  1  0.582  0.853  0.342  1.0
  O  O21  1  0.223  0.342  0.853  1.0
  O  O22  1  0.044  0.456  0.456  1.0
  O  O23  1  0.794  0.206  0.206  1.0
[/CIF]
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The material described by CaSiO4 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing SiO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ca(1) and two equivalent Si(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Si(1) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to two equivalent Ca(1) atoms. is represented by the CIF card [CIF]
data_CaSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.849
_cell_length_b   10.698
_cell_length_c   6.511
_cell_angle_alpha   83.217
_cell_angle_beta   63.715
_cell_angle_gamma   33.068
_symmetry_Int_Tables_number   1
_cell_volume   345.566
_cell_formula_units_Z   4
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  0.475  0.170  0.363  1.0
  Ca  Ca1  1  0.992  0.363  0.170  1.0
  Ca  Ca2  1  0.887  0.258  0.775  1.0
  Ca  Ca3  1  0.080  0.775  0.258  1.0
  Si  Si4  1  0.093  0.782  0.727  1.0
  Si  Si5  1  0.397  0.727  0.782  1.0
  Si  Si6  1  0.523  0.853  0.157  1.0
  Si  Si7  1  0.468  0.157  0.853  1.0
  O  O8  1  0.485  0.015  0.015  1.0
  O  O9  1  0.235  0.765  0.765  1.0
  O  O10  1  0.310  0.515  0.468  1.0
  O  O11  1  0.707  0.468  0.515  1.0
  O  O12  1  0.782  0.543  0.940  1.0
  O  O13  1  0.735  0.940  0.543  1.0
  O  O14  1  0.913  0.856  0.012  1.0
  O  O15  1  0.219  0.012  0.856  1.0
  O  O16  1  0.238  0.031  0.337  1.0
  O  O17  1  0.394  0.337  0.031  1.0
  O  O18  1  0.908  0.027  0.668  1.0
  O  O19  1  0.397  0.668  0.027  1.0
  O  O20  1  0.582  0.853  0.342  1.0
  O  O21  1  0.223  0.342  0.853  1.0
  O  O22  1  0.044  0.456  0.456  1.0
  O  O23  1  0.794  0.206  0.206  1.0
[/CIF]
.