The crystal structure described by CaPS3 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(2), three equivalent S(1), and three equivalent S(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one P(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.580
_cell_length_b   7.325
_cell_length_c   9.213
_cell_angle_alpha   90.000
_cell_angle_beta   92.039
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   443.779
_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  0.039  0.619  0.752  1.0
  Ca  Ca1  1  0.461  0.119  0.748  1.0
  Ca  Ca2  1  0.961  0.381  0.248  1.0
  Ca  Ca3  1  0.539  0.881  0.252  1.0
  P  P4  1  0.569  0.608  0.934  1.0
  P  P5  1  0.931  0.108  0.566  1.0
  P  P6  1  0.431  0.392  0.066  1.0
  P  P7  1  0.069  0.892  0.434  1.0
  S  S8  1  0.853  0.694  0.433  1.0
  S  S9  1  0.647  0.194  0.067  1.0
  S  S10  1  0.147  0.306  0.567  1.0
  S  S11  1  0.353  0.806  0.933  1.0
  S  S12  1  0.122  0.006  0.240  1.0
  S  S13  1  0.378  0.506  0.260  1.0
  S  S14  1  0.878  0.994  0.760  1.0
  S  S15  1  0.622  0.494  0.740  1.0
  S  S16  1  0.321  0.808  0.546  1.0
  S  S17  1  0.179  0.308  0.954  1.0
  S  S18  1  0.679  0.192  0.454  1.0
  S  S19  1  0.821  0.692  0.046  1.0
[/CIF]
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The crystal structure described by CaPS3 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(2), three equivalent S(1), and three equivalent S(3) atoms. P(1) is bonded in a distorted tetrahedral geometry to one P(1), one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. In the second S site, S(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one P(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.580
_cell_length_b   7.325
_cell_length_c   9.213
_cell_angle_alpha   90.000
_cell_angle_beta   92.039
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   443.779
_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  0.039  0.619  0.752  1.0
  Ca  Ca1  1  0.461  0.119  0.748  1.0
  Ca  Ca2  1  0.961  0.381  0.248  1.0
  Ca  Ca3  1  0.539  0.881  0.252  1.0
  P  P4  1  0.569  0.608  0.934  1.0
  P  P5  1  0.931  0.108  0.566  1.0
  P  P6  1  0.431  0.392  0.066  1.0
  P  P7  1  0.069  0.892  0.434  1.0
  S  S8  1  0.853  0.694  0.433  1.0
  S  S9  1  0.647  0.194  0.067  1.0
  S  S10  1  0.147  0.306  0.567  1.0
  S  S11  1  0.353  0.806  0.933  1.0
  S  S12  1  0.122  0.006  0.240  1.0
  S  S13  1  0.378  0.506  0.260  1.0
  S  S14  1  0.878  0.994  0.760  1.0
  S  S15  1  0.622  0.494  0.740  1.0
  S  S16  1  0.321  0.808  0.546  1.0
  S  S17  1  0.179  0.308  0.954  1.0
  S  S18  1  0.679  0.192  0.454  1.0
  S  S19  1  0.821  0.692  0.046  1.0
[/CIF]
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