data_[Sb4P4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sb  2.0500  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/c]
_cell_length_a [8.5698]
_cell_length_b [9.9873]
_cell_length_c [8.7689]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.8677]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [SbPS5]
_chemical_formula_sum '[Sb4 P4 S20]'
_cell_volume [669.5109]
_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
[
  Sb  Sb0  4  0.0000  0.0000  0.0000  1
  P  P1  4  0.0000  0.3310  0.2500  1
  S  S2  8  0.1403  0.2237  0.1519  1
  S  S3  8  0.1776  0.4475  0.4475  1
  S  S4  4  0.0000  0.1229  0.7500  1
]