data_[Ni2Br2O2]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.7639]
_cell_length_b [3.4772]
_cell_length_c [5.1735]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.5857]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NiBrO]
_chemical_formula_sum '[Ni2 Br2 O2]'
_cell_volume [95.7381]
_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  2  0.0137  0.0000  0.4288  1
  Br  Br1  2  0.4405  0.0000  0.0386  1
  O  O2  2  0.4008  0.0000  0.5479  1
]