data_TlHgIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   5.27
_cell_angle_alpha   100.45
_cell_angle_beta   100.45
_cell_angle_gamma   36.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgIr2
_chemical_formula_sum   'Tl1 Hg1 Ir2'
_cell_volume   72.75
_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  0.09  0.0  0.59  1.0
  Hg  Hg0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.65  0.0  0.28  1.0
  Ir  Ir2  1  0.54  0.0  0.89  1.0

data_TlHgIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.85
_cell_length_c   5.27
_cell_angle_alpha   100.45
_cell_angle_beta   90.0
_cell_angle_gamma   108.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlHgIr2
_chemical_formula_sum   'Tl1 Hg1 Ir2'
_cell_volume   72.75
_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  0.91  0.41  1.0
  Hg  Hg1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.35  0.72  1.0
  Ir  Ir3  1  0.0  0.46  0.11  1.0

Tl Hg Ir Ir