data_[Ba12P6Br2Cl4]
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
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.6549]
_cell_length_b [4.6855]
_cell_length_c [9.4971]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.3252]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P3BrCl2]
_chemical_formula_sum '[Ba12 P6 Br2 Cl4]'
_cell_volume [890.5281]
_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  0.0069  0.0000  0.7290  1.0
  Ba  Ba1  4  0.1601  0.5000  0.5995  1.0
  Ba  Ba2  4  0.1748  0.5000  0.0668  1.0
  P  P3  4  0.1665  0.0000  0.8322  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.0000  1.0
  Cl  Cl6  4  0.1671  0.0000  0.3337  1.0
]