data_Nb2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77
_cell_length_b   5.77
_cell_length_c   5.77
_cell_angle_alpha   149.22
_cell_angle_beta   131.12
_cell_angle_gamma   58.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BrCl
_chemical_formula_sum   'Nb2 Br1 Cl1'
_cell_volume   73.52
_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  0.0  0.39  0.83  1.0
  Nb  Nb3  1  0.0  0.0  0.59  1.0
  Br  Br0  1  0.53  0.0  0.92  1.0
  Cl  Cl1  1  0.0  0.0  0.76  1.0

data_Nb2BrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.78
_cell_length_c   5.77
_cell_angle_alpha   114.44
_cell_angle_beta   105.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BrCl
_chemical_formula_sum   'Nb2 Br1 Cl1'
_cell_volume   73.52
_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  0.59  0.59  1.0
  Nb  Nb1  1  0.61  0.44  0.44  1.0
  Br  Br2  1  0.0  0.92  0.39  1.0
  Cl  Cl3  1  0.0  0.76  0.76  1.0

Nb Nb Br Cl