data_[Sr4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [6.7886]
_cell_length_b [7.6793]
_cell_length_c [11.4886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrPS3]
_chemical_formula_sum '[Sr4 P4 S12]'
_cell_volume [494.7620]
_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
[
  Sr  Sr0  4  0.2883  0.6141  0.2502  1.0
  P  P1  4  0.3714  0.1069  0.4343  1.0
  S  S2  4  0.1389  0.0039  0.2410  1.0
  S  S3  4  0.2231  0.1880  0.5375  1.0
  S  S4  4  0.4126  0.7028  0.5594  1.0
]