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 [Pc]
_cell_length_a [6.6558]
_cell_length_b [7.6847]
_cell_length_c [11.8457]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.8209]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [SnPS3]
_chemical_formula_sum '[Sn4 P4 S12]'
_cell_volume [503.3544]
_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  2  0.1952  0.3997  0.4563  1.0
  Sn  Sn1  2  0.7452  0.1296  0.9489  1.0
  P  P2  2  0.1274  0.1349  0.8185  1.0
  P  P3  2  0.8739  0.3503  0.6871  1.0
  S  S4  2  0.0945  0.4534  0.2031  1.0
  S  S5  2  0.2995  0.0467  0.7316  1.0
  S  S6  2  0.3528  0.2483  0.0034  1.0
  S  S7  2  0.6431  0.2599  0.4968  1.0
  S  S8  2  0.7217  0.4267  0.7899  1.0
  S  S9  2  0.9016  0.0516  0.3112  1.0
]