data_[Ni2Se4Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Se  2.5500  1.1500  1.0133
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0208]
_cell_length_b [6.5258]
_cell_length_c [8.4864]
_cell_angle_alpha [87.2534]
_cell_angle_beta [77.8463]
_cell_angle_gamma [78.9256]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NiSe2Br]
_chemical_formula_sum '[Ni2 Se4 Br2]'
_cell_volume [213.6252]
_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  0.0316  0.2259  0.0852  1
  Se  Se1  2  0.2360  0.5406  0.0953  1
  Se  Se2  2  0.3995  0.9926  0.8697  1
  Br  Br3  2  0.2141  0.7215  0.6319  1
]