data_[Na2Cu6Br12]
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 [Cmmm]
_cell_length_a [9.2298]
_cell_length_b [13.3575]
_cell_length_c [4.1118]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Na(CuBr2)3]
_chemical_formula_sum '[Na2 Cu6 Br12]'
_cell_volume [506.9292]
_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  2  0.0000  0.5000  0.0000  1
  Cu  Cu1  4  0.2500  0.2500  0.5000  1
  Cu  Cu2  2  0.0000  0.0000  0.0000  1
  Br  Br3  8  0.1895  0.1258  0.0000  1
  Br  Br4  4  0.0000  0.3284  0.5000  1
]