data_HgTeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   3.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeIr2
_chemical_formula_sum   'Hg1 Te1 Ir2'
_cell_volume   72.79
_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
  Hg  Hg0  1  0.12  0.0  0.0  1.0
  Te  Te3  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.56  0.15  0.58  1.0
  Ir  Ir2  1  0.56  0.85  0.58  1.0

data_HgTeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   99.56
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTeIr2
_chemical_formula_sum   'Hg1 Te1 Ir2'
_cell_volume   72.79
_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
  Hg  Hg0  1  0.0  0.12  0.0  1.0
  Te  Te1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.58  0.56  0.15  1.0
  Ir  Ir3  1  0.58  0.56  0.85  1.0

Hg Te Ir Ir
Hg Te Ir Ir 0 1 o o o 2 3 o - o 