data_[Ba4Zn2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.1282]
_cell_length_b [7.1282]
_cell_length_c [13.8315]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Ba2ZnBr6]
_chemical_formula_sum '[Ba4 Zn2 Br12]'
_cell_volume [702.7959]
_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  0.0000  0.0000  0.3340  1
  Zn  Zn1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.1807  0.8193  0.1394  1
  Br  Br3  4  0.2277  0.7723  0.5000  1
]