data_NbBiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.8
_cell_length_b   4.32
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   112.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBiBr2
_chemical_formula_sum   'Nb1 Bi1 Br2'
_cell_volume   107.22
_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  Nb3  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.34  0.0  0.58  1.0
  Br  Br1  1  0.59  0.16  0.0  1.0
  Br  Br2  1  0.09  0.16  0.16  1.0

data_NbBiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.8
_cell_length_c   5.58
_cell_angle_alpha   112.31
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBiBr2
_chemical_formula_sum   'Nb1 Bi1 Br2'
_cell_volume   107.22
_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  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.66  0.42  1.0
  Br  Br2  1  0.84  0.41  1.0  1.0
  Br  Br3  1  0.84  0.91  0.84  1.0

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