data_Tl2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.43
_cell_angle_alpha   131.55
_cell_angle_beta   131.55
_cell_angle_gamma   70.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgIr
_chemical_formula_sum   'Tl2 Hg1 Ir1'
_cell_volume   87.62
_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  0.23  0.0  0.21  1.0
  Tl  Tl3  1  0.0  0.0  0.42  1.0
  Hg  Hg0  1  0.0  0.23  0.21  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Tl2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   5.43
_cell_angle_alpha   114.22
_cell_angle_beta   114.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgIr
_chemical_formula_sum   'Tl2 Hg1 Ir1'
_cell_volume   87.62
_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  0.21  0.98  0.98  1.0
  Tl  Tl1  1  0.42  0.42  0.42  1.0
  Hg  Hg2  1  0.98  0.21  0.98  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

Tl Tl Hg Ir
Tl Tl Hg Ir 0 3 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 