data_[Na4Ni2Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0539]
_cell_length_b [7.2858]
_cell_length_c [12.0479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.5128]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2NiBr6]
_chemical_formula_sum '[Na4 Ni2 Br12]'
_cell_volume [510.2068]
_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  0.2004  0.6821  0.1903  1.0
  Ni  Ni1  2  0.5000  0.0000  0.5000  1.0
  Br  Br2  4  0.1674  0.0700  0.2735  1.0
  Br  Br3  4  0.3177  0.1555  0.5953  1.0
  Br  Br4  4  0.3296  0.7131  0.4986  1.0
]