data_HgTe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe2Ir
_chemical_formula_sum   'Hg1 Te2 Ir1'
_cell_volume   105.77
_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  0.0  0.01  1.0
  Te  Te2  1  0.15  0.0  0.74  1.0
  Te  Te3  1  0.15  0.0  0.28  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_HgTe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   10.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgTe2Ir
_chemical_formula_sum   'Hg1 Te2 Ir1'
_cell_volume   105.77
_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  0.0  0.01  1.0
  Te  Te1  1  0.15  0.0  0.28  1.0
  Te  Te2  1  0.15  0.0  0.74  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

Hg Te Te Ir