data_HfTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTl2Ir
_chemical_formula_sum   'Hf1 Tl2 Ir1'
_cell_volume   94.66
_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  0.82  1.0
  Tl  Tl2  1  0.0  0.0  0.31  1.0
  Tl  Tl3  1  0.65  0.65  0.41  1.0
  Ir  Ir1  1  0.65  0.65  0.1  1.0

data_HfTl2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   8.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTl2Ir
_chemical_formula_sum   'Hf2 Tl4 Ir2'
_cell_volume   189.32
_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
  Hf  Hf0  2  0.0  0.0  0.82  1.0
  Tl  Tl1  2  0.0  0.0  0.31  1.0
  Tl  Tl2  2  0.15  0.5  0.41  1.0
  Ir  Ir3  2  0.15  0.5  0.1  1.0

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