data_[Ba2P2S8]
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 [P-1]
_cell_length_a [6.1129]
_cell_length_b [6.2139]
_cell_length_c [8.2948]
_cell_angle_alpha [79.4833]
_cell_angle_beta [89.7835]
_cell_angle_gamma [88.5066]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaPS4]
_chemical_formula_sum '[Ba2 P2 S8]'
_cell_volume [309.6834]
_cell_formula_units_Z [2]
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  2  0.2514  0.8217  0.7713  1.0
  P  P1  2  0.2587  0.7435  0.2816  1.0
  S  S2  2  0.0028  0.2985  0.8610  1.0
  S  S3  2  0.2510  0.0414  0.3516  1.0
  S  S4  2  0.2681  0.5023  0.4927  1.0
  S  S5  2  0.4781  0.2944  0.8642  1.0
]