data_[Ni2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.7978]
_cell_length_b [13.2920]
_cell_length_c [18.5239]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [91.0830]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NiBr3]
_chemical_formula_sum '[Ni2 Br6]'
_cell_volume [934.9329]
_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
[
  Ni  Ni0  1  0.0278  0.0295  0.4913  1
  Ni  Ni1  1  0.4722  0.4627  0.4870  1
  Br  Br2  1  0.0151  0.8658  0.5247  1
  Br  Br3  1  0.0338  0.1421  0.5827  1
  Br  Br4  1  0.4700  0.4256  0.6062  1
  Br  Br5  1  0.4843  0.6287  0.4602  1
  Br  Br6  1  0.5297  0.0602  0.4160  1
  Br  Br7  1  0.9672  0.3854  0.4319  1
]