data_[Ni4Br8]
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 [P2_1/c]
_cell_length_a [6.5644]
_cell_length_b [7.8249]
_cell_length_c [6.3536]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.2082]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NiBr2]
_chemical_formula_sum '[Ni4 Br8]'
_cell_volume [313.3869]
_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  0.2141  0.6336  0.0028  1.0
  Br  Br1  4  0.0166  0.0878  0.2826  1.0
  Br  Br2  4  0.4211  0.6719  0.7602  1.0
]