data_[Ca4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6246]
_cell_length_b [7.3560]
_cell_length_c [11.1817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.0519]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaPS3]
_chemical_formula_sum '[Ca4 P4 S12]'
_cell_volume [451.4637]
_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  4  0.2858  0.6195  0.2477  1.0
  P  P1  4  0.3648  0.1087  0.4339  1.0
  S  S2  4  0.1166  0.5065  0.7406  1.0
  S  S3  4  0.2265  0.1938  0.5472  1.0
  S  S4  4  0.4208  0.6939  0.5680  1.0
]