data_TlRh5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   4.48
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRh5
_chemical_formula_sum   'Tl1 Rh5'
_cell_volume   101.57
_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  Tl5  1  0.0  0.0  0.0  1.0
  Rh  Rh0  1  0.56  0.48  0.0  1.0
  Rh  Rh1  1  0.0  0.95  0.0  1.0
  Rh  Rh2  1  0.72  0.22  0.24  1.0
  Rh  Rh3  1  0.28  0.22  0.24  1.0
  Rh  Rh4  1  0.56  0.0  0.24  1.0

data_TlRh5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.48
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlRh5
_chemical_formula_sum   'Tl1 Rh5'
_cell_volume   101.57
_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  0.0  0.0  0.0  1.0
  Rh  Rh1  1  0.0  0.0  0.95  1.0
  Rh  Rh2  1  0.0  0.56  0.48  1.0
  Rh  Rh3  1  0.24  0.28  0.22  1.0
  Rh  Rh4  1  0.24  0.56  0.0  1.0
  Rh  Rh5  1  0.24  0.72  0.22  1.0

Tl Rh Rh Rh Rh Rh
Tl Rh Rh Rh Rh Rh 0 2 o - o 0 4 o o o 1 4 o o o 2 4 o + o 3 5 o o o 