data_NbSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.35
_cell_length_b   4.68
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSeBr2
_chemical_formula_sum   'Nb1 Se1 Br2'
_cell_volume   87.13
_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
  Nb  Nb2  1  0.67  0.0  0.78  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.34  0.78  1.0
  Br  Br1  1  0.67  0.34  0.0  1.0

data_NbSeBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.68
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSeBr2
_chemical_formula_sum   'Nb1 Se1 Br2'
_cell_volume   87.13
_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
  Nb  Nb0  1  0.67  0.0  0.78  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  -0.0  0.34  0.78  1.0
  Br  Br3  1  0.67  0.34  0.0  1.0

Nb Se Br Br
Nb Se Br Br 0 1 + o + 0 2 + o o 0 3 o o + 1 3 - o o 1 2 o o - 2 3 - o + 