data_SiHg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   3.99
_cell_angle_alpha   101.72
_cell_angle_beta   101.72
_cell_angle_gamma   22.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2Ir
_chemical_formula_sum   'Si1 Hg2 Ir1'
_cell_volume   79.07
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.06  0.0  0.73  1.0
  Hg  Hg1  1  0.37  0.0  0.17  1.0
  Ir  Ir2  1  0.72  0.0  0.95  1.0

data_SiHg2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   3.99
_cell_length_c   7.27
_cell_angle_alpha   101.72
_cell_angle_beta   101.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiHg2Ir
_chemical_formula_sum   'Si1 Hg2 Ir1'
_cell_volume   79.07
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.0  0.17  0.37  1.0
  Hg  Hg2  1  0.0  0.73  0.06  1.0
  Ir  Ir3  1  0.0  0.95  0.72  1.0

Si Hg Hg Ir