data_Nb3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   146.13
_cell_angle_beta   133.48
_cell_angle_gamma   58.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Br
_chemical_formula_sum   'Nb3 Br1'
_cell_volume   72.52
_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  Nb1  1  0.0  0.23  0.43  1.0
  Nb  Nb2  1  0.65  0.0  0.49  1.0
  Nb  Nb3  1  0.0  0.0  0.93  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Nb3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   4.47
_cell_length_c   5.66
_cell_angle_alpha   113.26
_cell_angle_beta   106.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3Br
_chemical_formula_sum   'Nb3 Br1'
_cell_volume   72.52
_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  0.07  0.07  0.07  1.0
  Nb  Nb1  1  0.15  0.51  0.15  1.0
  Nb  Nb2  1  0.57  0.8  0.8  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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