data_[Ba12P4Se2I4]
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
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2605]
_cell_length_b [14.2543]
_cell_length_c [8.5942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2427]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P2SeI2]
_chemical_formula_sum '[Ba12 P4 Se2 I4]'
_cell_volume [961.0774]
_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  8  0.2411  0.1703  0.7083  1.0
  Ba  Ba1  4  0.2201  0.5000  0.7094  1.0
  P  P2  4  0.0000  0.3319  0.5000  1.0
  Se  Se3  2  0.0000  0.0000  0.5000  1.0
  I  I4  4  0.0000  0.1638  0.0000  1.0
]