data_NbBr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.5
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   128.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBr2Cl
_chemical_formula_sum   'Nb1 Br2 Cl1'
_cell_volume   112.58
_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  0.53  0.0  0.99  1.0
  Br  Br0  1  0.0  0.0  0.9  1.0
  Br  Br1  1  0.53  0.0  0.74  1.0
  Cl  Cl2  1  0.0  0.0  0.92  1.0

data_NbBr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.5
_cell_length_c   11.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBr2Cl
_chemical_formula_sum   'Nb1 Br2 Cl1'
_cell_volume   112.58
_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  0.53  0.99  1.0
  Br  Br1  1  0.0  0.0  0.9  1.0
  Br  Br2  1  0.0  0.53  0.74  1.0
  Cl  Cl3  1  0.0  0.0  0.92  1.0

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