data_[Ni4I4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [7.1643]
_cell_length_b [10.9660]
_cell_length_c [11.2947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5616]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [NiIBr3]
_chemical_formula_sum '[Ni4 I4 Br12]'
_cell_volume [887.3112]
_cell_formula_units_Z [4]
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  4  0.0704  0.3985  0.9006  1.0
  I  I1  4  0.0489  0.0327  0.6288  1.0
  Br  Br2  4  0.0894  0.3767  0.4202  1.0
  Br  Br3  4  0.2156  0.3841  0.7118  1.0
  Br  Br4  4  0.3550  0.3375  0.9857  1.0
]