data_NbRh2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.51
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRh2Br
_chemical_formula_sum   'Nb1 Rh2 Br1'
_cell_volume   65.2
_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  0.53  0.0  0.37  1.0
  Rh  Rh2  1  0.53  0.26  0.0  1.0
  Rh  Rh3  1  0.0  0.26  0.37  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_NbRh2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.51
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRh2Br
_chemical_formula_sum   'Nb1 Rh2 Br1'
_cell_volume   65.2
_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  0.53  0.0  0.37  1.0
  Rh  Rh1  1  0.0  0.26  0.37  1.0
  Rh  Rh2  1  0.53  0.26  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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