data_[Sn4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3611]
_cell_length_b [12.4839]
_cell_length_c [7.5079]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.3354]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [SnPS3]
_chemical_formula_sum '[Sn4 P4 S12]'
_cell_volume [569.1287]
_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
[
  Sn  Sn0  4  0.0000  0.3389  0.0000  1.0
  P  P1  4  0.0530  0.0000  0.1573  1.0
  S  S2  8  0.2244  0.8636  0.2466  1.0
  S  S3  4  0.2407  0.0000  0.7737  1.0
]