data_Nb2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   20.21
_cell_angle_beta   20.21
_cell_angle_gamma   20.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2BrCl
_chemical_formula_sum   'Nb2 Br1 Cl1'
_cell_volume   71.1
_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  0.0  0.34  1.0
  Nb  Nb3  1  0.0  0.0  0.5  1.0
  Br  Br0  1  0.0  0.0  0.92  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Nb2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   3.09
_cell_length_c   8.8
_cell_angle_alpha   90.0
_cell_angle_beta   101.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2BrCl
_chemical_formula_sum   'Nb4 Br2 Cl2'
_cell_volume   142.21
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.5  1.0
  Nb  Nb1  2  0.0  0.0  0.66  1.0
  Br  Br2  2  0.0  0.0  0.08  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

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