data_NiSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   132.21
_cell_angle_beta   132.21
_cell_angle_gamma   69.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSeBr2
_chemical_formula_sum   'Ni1 Se1 Br2'
_cell_volume   85.57
_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  Ni2  1  0.0  0.0  0.0  1.0
  Se  Se3  1  0.19  0.0  0.22  1.0
  Br  Br0  1  0.0  0.0  0.44  1.0
  Br  Br1  1  0.0  0.19  0.22  1.0

data_NiSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   4.39
_cell_length_c   5.42
_cell_angle_alpha   113.9
_cell_angle_beta   113.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiSeBr2
_chemical_formula_sum   'Ni1 Se1 Br2'
_cell_volume   85.57
_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  0.0  0.0  0.0  1.0
  Se  Se1  1  0.78  0.0  0.97  1.0
  Br  Br2  1  0.56  0.0  0.56  1.0
  Br  Br3  1  0.97  0.19  0.97  1.0

Ni Se Br Br