data_NaRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   6.37
_cell_length_c   6.37
_cell_angle_alpha   34.08
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRhBr2
_chemical_formula_sum   'Na1 Rh1 Br2'
_cell_volume   90.04
_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
  Na  Na2  1  0.0  0.0  0.7  1.0
  Rh  Rh3  1  0.98  0.0  0.01  1.0
  Br  Br0  1  0.98  0.0  0.41  1.0
  Br  Br1  1  0.0  0.0  0.16  1.0

data_NaRhBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.74
_cell_length_b   3.96
_cell_length_c   6.37
_cell_angle_alpha   90.0
_cell_angle_beta   107.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaRhBr2
_chemical_formula_sum   'Na1 Rh1 Br2'
_cell_volume   90.04
_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
  Na  Na0  1  0.3  0.0  0.3  1.0
  Rh  Rh1  1  0.99  0.98  0.99  1.0
  Br  Br2  1  0.59  0.98  0.59  1.0
  Br  Br3  1  0.84  0.0  0.84  1.0

Na Rh Br Br
Na Rh Br Br 0 2 - o o 0 1 - o + 1 3 + o o 2 3 + o o 