data_Nb2RhBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   4.47
_cell_angle_alpha   114.44
_cell_angle_beta   114.44
_cell_angle_gamma   99.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RhBr
_chemical_formula_sum   'Nb2 Rh1 Br1'
_cell_volume   67.32
_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  0.42  0.0  0.44  1.0
  Nb  Nb2  1  0.0  0.42  0.44  1.0
  Rh  Rh3  1  0.0  0.0  0.87  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Nb2RhBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.75
_cell_length_b   6.84
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   130.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2RhBr
_chemical_formula_sum   'Nb4 Rh2 Br2'
_cell_volume   134.65
_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  4  0.29  0.29  0.56  1.0
  Rh  Rh1  2  0.0  0.0  0.13  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Nb Nb Rh Br