data_[Na6Cu2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9212]
_cell_length_b [7.1277]
_cell_length_c [12.5918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.9030]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na3CuBr6]
_chemical_formula_sum '[Na6 Cu2 Br12]'
_cell_volume [587.6829]
_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
[
  Na  Na0  4  0.2155  0.1240  0.7380  1.0
  Na  Na1  2  0.5000  0.0000  0.5000  1.0
  Cu  Cu2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.1110  0.2226  0.4374  1.0
  Br  Br4  4  0.1759  0.6839  0.4002  1.0
  Br  Br5  4  0.3873  0.5117  0.7642  1.0
]