data_Tl2CuRh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   121.37
_cell_angle_beta   121.37
_cell_angle_gamma   87.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuRh
_chemical_formula_sum   'Tl2 Cu1 Rh1'
_cell_volume   74.89
_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  Tl2  1  0.0  0.33  0.72  1.0
  Tl  Tl3  1  0.33  0.0  0.72  1.0
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.0  0.0  0.44  1.0

data_Tl2CuRh
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.6
_cell_length_b   6.6
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   133.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2CuRh
_chemical_formula_sum   'Tl4 Cu2 Rh2'
_cell_volume   149.78
_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
  Tl  Tl0  4  0.33  0.33  0.39  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Rh  Rh2  2  0.0  0.0  0.44  1.0

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