data_Nb2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49
_cell_length_b   5.49
_cell_length_c   5.49
_cell_angle_alpha   139.12
_cell_angle_beta   139.12
_cell_angle_gamma   59.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2IrBr
_chemical_formula_sum   'Nb2 Ir1 Br1'
_cell_volume   70.25
_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  0.78  1.0
  Nb  Nb3  1  0.0  0.92  0.39  1.0
  Ir  Ir1  1  0.92  0.0  0.39  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Nb2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   5.49
_cell_angle_alpha   110.44
_cell_angle_beta   110.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2IrBr
_chemical_formula_sum   'Nb2 Ir1 Br1'
_cell_volume   70.25
_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  0.22  0.0  0.22  1.0
  Nb  Nb1  1  0.53  0.92  0.53  1.0
  Ir  Ir2  1  0.61  0.0  0.53  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Nb Nb Ir Br