data_NbAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   155.68
_cell_angle_beta   142.6
_cell_angle_gamma   45.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAu2Br
_chemical_formula_sum   'Nb1 Au2 Br1'
_cell_volume   93.6
_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  0.52  0.0  0.59  1.0
  Au  Au0  1  0.0  0.0  0.19  1.0
  Au  Au1  1  0.0  0.31  0.85  1.0
  Br  Br2  1  0.0  0.0  0.69  1.0

data_NbAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.62
_cell_length_c   7.21
_cell_angle_alpha   108.7
_cell_angle_beta   102.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAu2Br
_chemical_formula_sum   'Nb1 Au2 Br1'
_cell_volume   93.6
_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  0.07  1.0
  Au  Au1  1  0.0  0.19  0.19  1.0
  Au  Au2  1  0.69  0.53  0.53  1.0
  Br  Br3  1  0.0  0.69  0.69  1.0

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