data_[Ba12P4I6Br2]
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
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2517]
_cell_length_b [14.2578]
_cell_length_c [8.7326]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P2I3Br]
_chemical_formula_sum '[Ba12 P4 I6 Br2]'
_cell_volume [975.9362]
_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  0.2478  0.1772  0.2106  1.0
  Ba  Ba1  4  0.2149  0.5000  0.2071  1.0
  P  P2  4  0.0000  0.3326  0.0000  1.0
  I  I3  4  0.0000  0.1607  0.5000  1.0
  I  I4  2  0.0000  0.5000  0.5000  1.0
  Br  Br5  2  0.0000  0.0000  0.0000  1.0
]