data_[Na2Ni2Br6]
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 [Cm]
_cell_length_a [6.8647]
_cell_length_b [6.8629]
_cell_length_c [17.9617]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NaNiBr3]
_chemical_formula_sum '[Na2 Ni2 Br6]'
_cell_volume [846.2077]
_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  0.3777  0.5000  0.4545  1
  Ni  Ni1  2  0.3577  0.0000  0.5288  1
  Br  Br2  4  0.1101  0.2526  0.5605  1
  Br  Br3  2  0.3343  0.0000  0.3957  1
]