data_[Na1Ni1Br6]
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 [P-1]
_cell_length_a [6.5009]
_cell_length_b [6.7834]
_cell_length_c [7.0194]
_cell_angle_alpha [115.3428]
_cell_angle_beta [111.9071]
_cell_angle_gamma [94.6206]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaNiBr6]
_chemical_formula_sum '[Na1 Ni1 Br6]'
_cell_volume [248.6681]
_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
[
  Na  Na0  1  0.5000  0.5000  0.0000  1
  Ni  Ni1  1  0.0000  0.0000  0.0000  1
  Br  Br2  2  0.0755  0.6398  0.8594  1
  Br  Br3  2  0.1240  0.0504  0.4185  1
  Br  Br4  2  0.4021  0.1912  0.2063  1
]