data_NiRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   30.59
_cell_angle_beta   30.59
_cell_angle_gamma   30.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiRhBr2
_chemical_formula_sum   'Ni1 Rh1 Br2'
_cell_volume   72.56
_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
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Rh  Rh3  1  0.0  0.0  0.73  1.0
  Br  Br0  1  0.0  0.0  0.96  1.0
  Br  Br1  1  0.0  0.0  0.5  1.0

data_NiRhBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.22
_cell_length_b   3.59
_cell_length_c   6.81
_cell_angle_alpha   90.0
_cell_angle_beta   107.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NiRhBr2
_chemical_formula_sum   'Ni2 Rh2 Br4'
_cell_volume   145.13
_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
  Ni  Ni0  2  0.0  0.0  0.0  1.0
  Rh  Rh1  2  0.0  0.0  0.27  1.0
  Br  Br2  2  0.0  0.0  0.04  1.0
  Br  Br3  2  0.0  0.0  0.5  1.0

Ni Rh Br Br
Ni Rh Br Br 0 2 o o - 0 1 o o - 1 3 o o o 1 2 o o o 