data_[Ba12Sb4P2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P2_1/c]
_cell_length_a [7.9803]
_cell_length_b [9.0258]
_cell_length_c [14.2520]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Sb2PS]
_chemical_formula_sum '[Ba12 Sb4 P2 S2]'
_cell_volume [849.9256]
_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  4  0.1168  0.1942  0.9375  1.0
  Ba  Ba1  4  0.2537  0.6885  0.9347  1.0
  Ba  Ba2  4  0.3775  0.0469  0.7493  1.0
  Sb  Sb3  4  0.2056  0.0957  0.2480  1.0
  P  P4  2  0.0000  0.0000  0.5000  1.0
  S  S5  2  0.5000  0.0000  0.0000  1.0
]