data_Hg2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   10.08
_cell_angle_alpha   18.64
_cell_angle_beta   18.64
_cell_angle_gamma   18.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2BiIr
_chemical_formula_sum   'Hg2 Bi1 Ir1'
_cell_volume   91.33
_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  Hg1  1  0.0  0.0  0.78  1.0
  Hg  Hg2  1  0.0  0.0  0.92  1.0
  Bi  Bi0  1  0.0  0.0  0.85  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

data_Hg2BiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.65
_cell_length_b   3.26
_cell_length_c   10.08
_cell_angle_alpha   90.0
_cell_angle_beta   100.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2BiIr
_chemical_formula_sum   'Hg4 Bi2 Ir2'
_cell_volume   182.67
_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  0.08  1.0
  Hg  Hg1  2  0.0  0.0  0.22  1.0
  Bi  Bi2  2  0.0  0.0  0.15  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

Hg Hg Bi Ir
Hg Hg Bi Ir 0 2 o o o 1 2 o o o 1 3 o o + 