data_[Yb4P4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Yb  1.1000  1.7500  1.0840
  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 [6.5425]
_cell_length_b [7.3232]
_cell_length_c [11.0533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2084]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [YbPS3]
_chemical_formula_sum '[Yb4 P4 S12]'
_cell_volume [437.9640]
_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
[
  Yb  Yb0  4  0.2882  0.6210  0.2487  1.0
  P  P1  4  0.3630  0.1087  0.4333  1.0
  S  S2  4  0.1133  0.5080  0.7375  1.0
  S  S3  4  0.2222  0.1920  0.5478  1.0
  S  S4  4  0.4194  0.6920  0.5667  1.0
]