data_[Ba1Sr1Zn2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sr  0.9500  2.0000  1.3200
  Zn  1.6500  1.3500  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-3]
_cell_length_a [6.8918]
_cell_length_b [6.8918]
_cell_length_c [10.2482]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [147]
_chemical_formula_structural [BaSr(ZnBr4)2]
_chemical_formula_sum '[Ba1 Sr1 Zn2 Br8]'
_cell_volume [421.5501]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1.0
  Sr  Sr1  1  0.0000  0.0000  0.5000  1.0
  Zn  Zn2  2  0.3333  0.6667  0.2302  1.0
  Br  Br3  6  0.0004  0.3200  0.7068  1.0
  Br  Br4  2  0.3333  0.6667  0.9955  1.0
]