data_[Ni1Se1Br1]
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 [Pm]
_cell_length_a [4.2016]
_cell_length_b [15.0000]
_cell_length_c [5.8713]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5755]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [NiSeBr]
_chemical_formula_sum '[Ni1 Se1 Br1]'
_cell_volume [352.7578]
_cell_formula_units_Z [1]
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  0.1483  0.5000  0.8159  1
  Se  Se1  1  0.6898  0.5000  0.9188  1
  Br  Br2  1  0.0102  0.5000  0.4063  1
]