data_Si2HgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   5.31
_cell_angle_alpha   146.72
_cell_angle_beta   124.67
_cell_angle_gamma   66.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2HgIr
_chemical_formula_sum   'Si2 Hg1 Ir1'
_cell_volume   66.6
_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  Si2  1  0.0  0.46  0.38  1.0
  Si  Si3  1  0.0  0.0  0.98  1.0
  Hg  Hg0  1  0.52  0.0  0.43  1.0
  Ir  Ir1  1  0.0  0.0  1.0  1.0

data_Si2HgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.93
_cell_length_c   5.31
_cell_angle_alpha   117.67
_cell_angle_beta   106.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2HgIr
_chemical_formula_sum   'Si2 Hg1 Ir1'
_cell_volume   66.6
_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  0.02  0.02  0.02  1.0
  Si  Si1  1  0.62  0.08  0.08  1.0
  Hg  Hg2  1  0.08  0.57  0.08  1.0
  Ir  Ir3  1  0.0  0.0  0.0  1.0

Si Si Hg Ir
Si Si Hg Ir 0 1 o o - 0 3 o o - 0 2 o + + 0 2 o o o 0 2 - + o 0 2 - o - 1 3 o o o 1 2 o o + 1 2 - o o 2 3 o o - 2 3 + o o 2 2 o + + 