data_TiRhBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRhBr2
_chemical_formula_sum   'Ti1 Rh1 Br2'
_cell_volume   93.46
_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
  Ti  Ti3  1  0.0  0.0  0.57  1.0
  Rh  Rh2  1  0.23  0.0  0.62  1.0
  Br  Br0  1  0.23  0.0  0.75  1.0
  Br  Br1  1  0.0  0.0  0.22  1.0

data_TiRhBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   3.41
_cell_length_c   8.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiRhBr2
_chemical_formula_sum   'Ti1 Rh1 Br2'
_cell_volume   93.46
_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
  Ti  Ti0  1  0.0  0.0  0.57  1.0
  Rh  Rh1  1  0.23  0.0  0.62  1.0
  Br  Br2  1  0.0  0.0  0.22  1.0
  Br  Br3  1  0.23  0.0  0.75  1.0

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