data_NbAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.2
_cell_length_b   5.2
_cell_length_c   5.2
_cell_angle_alpha   127.05
_cell_angle_beta   127.05
_cell_angle_gamma   78.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAuBr2
_chemical_formula_sum   'Nb1 Au1 Br2'
_cell_volume   86.79
_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  0.0  0.0  0.04  1.0
  Au  Au0  1  0.0  0.32  0.02  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.32  0.0  0.02  1.0

data_NbAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.2
_cell_angle_alpha   116.47
_cell_angle_beta   116.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbAuBr2
_chemical_formula_sum   'Nb1 Au1 Br2'
_cell_volume   86.79
_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  0.96  0.0  0.96  1.0
  Au  Au1  1  0.3  0.32  0.3  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.98  0.0  0.3  1.0

Nb Au Br Br