data_HgBi2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   5.12
_cell_angle_alpha   120.73
_cell_angle_beta   120.73
_cell_angle_gamma   88.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgBi2Ir
_chemical_formula_sum   'Hg1 Bi2 Ir1'
_cell_volume   93.97
_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  Hg2  1  0.0  0.0  0.66  1.0
  Bi  Bi0  1  0.53  0.0  0.83  1.0
  Bi  Bi1  1  0.0  0.53  0.83  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_HgBi2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   5.12
_cell_angle_alpha   90.0
_cell_angle_beta   134.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HgBi2Ir
_chemical_formula_sum   'Hg2 Bi4 Ir2'
_cell_volume   187.95
_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
  Hg  Hg0  2  0.0  0.0  0.66  1.0
  Bi  Bi1  4  0.23  0.23  0.3  1.0
  Ir  Ir2  2  0.0  0.0  0.0  1.0

Hg Bi Bi Ir