data_[Ba12As4P2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  As  2.1800  1.1500  0.6600
  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 [7.8272]
_cell_length_b [8.7196]
_cell_length_c [14.0203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4565]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6As2PS]
_chemical_formula_sum '[Ba12 As4 P2 S2]'
_cell_volume [798.3394]
_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  0.0993  0.5589  0.2488  1.0
  Ba  Ba1  4  0.2581  0.1915  0.0764  1.0
  Ba  Ba2  4  0.3959  0.6874  0.0775  1.0
  As  As3  4  0.2968  0.5970  0.7496  1.0
  P  P4  2  0.0000  0.0000  0.5000  1.0
  S  S5  2  0.5000  0.0000  0.0000  1.0
]