data_[Ba4P8S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [12.4448]
_cell_length_b [13.9803]
_cell_length_c [5.7707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.5517]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba(PS3)2]
_chemical_formula_sum '[Ba4 P8 S24]'
_cell_volume [995.2985]
_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
[
  Ba  Ba0  4  0.0000  0.1359  0.7500  1.0
  P  P1  8  0.2131  0.4259  0.7015  1.0
  S  S2  8  0.1225  0.0813  0.2725  1.0
  S  S3  8  0.1334  0.3144  0.5633  1.0
  S  S4  8  0.1563  0.4422  0.0316  1.0
]