data_TlRh2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   147.17
_cell_angle_beta   119.64
_cell_angle_gamma   70.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRh2Br
_chemical_formula_sum   'Tl1 Rh2 Br1'
_cell_volume   76.34
_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
  Tl  Tl3  1  0.0  0.0  0.48  1.0
  Rh  Rh1  1  0.0  0.75  0.31  1.0
  Rh  Rh2  1  0.55  0.0  0.17  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_TlRh2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   60.36
_cell_angle_beta   73.58
_cell_angle_gamma   73.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRh2Br
_chemical_formula_sum   'Tl1 Rh2 Br1'
_cell_volume   76.34
_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
  Tl  Tl0  1  0.48  -0.0  0.52  1.0
  Rh  Rh1  1  0.31  -0.0  0.45  1.0
  Rh  Rh2  1  0.62  0.55  0.83  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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