data_HfTl2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.81
_cell_length_b   5.81
_cell_length_c   5.81
_cell_angle_alpha   146.9
_cell_angle_beta   127.53
_cell_angle_gamma   63.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2Rh
_chemical_formula_sum   'Hf1 Tl2 Rh1'
_cell_volume   84.05
_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
  Hf  Hf0  1  0.0  0.0  0.94  1.0
  Tl  Tl2  1  0.66  0.0  0.28  1.0
  Tl  Tl3  1  0.0  0.57  0.67  1.0
  Rh  Rh1  1  0.0  0.0  0.0  1.0

data_HfTl2Rh
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   5.14
_cell_length_c   5.81
_cell_angle_alpha   116.23
_cell_angle_beta   106.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2Rh
_chemical_formula_sum   'Hf1 Tl2 Rh1'
_cell_volume   84.05
_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
  Hf  Hf0  1  0.06  0.06  0.06  1.0
  Tl  Tl1  1  0.33  0.9  0.9  1.0
  Tl  Tl2  1  0.38  0.72  0.38  1.0
  Rh  Rh3  1  0.0  0.0  0.0  1.0

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