data_[Ba2Cu2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.5847]
_cell_length_b [4.5847]
_cell_length_c [12.9040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [BaCuBr]
_chemical_formula_sum '[Ba2 Cu2 Br2]'
_cell_volume [234.8948]
_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  2  0.0000  0.0000  0.1529  1
  Cu  Cu1  1  0.3333  0.6667  0.0000  1
  Cu  Cu2  1  0.3333  0.6667  0.5000  1
  Br  Br3  2  0.3333  0.6667  0.3234  1
]