data_Hg2GeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.66
_cell_length_b   9.66
_cell_length_c   9.66
_cell_angle_alpha   18.73
_cell_angle_beta   18.73
_cell_angle_gamma   18.73
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hg2GeIr
_chemical_formula_sum   'Hg2 Ge1 Ir1'
_cell_volume   81.21
_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  0.1  1.0
  Hg  Hg2  1  0.0  0.0  0.83  1.0
  Ge  Ge0  1  0.0  0.0  0.76  1.0
  Ir  Ir3  1  0.0  0.0  0.99  1.0

data_Hg2GeIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.45
_cell_length_b   3.14
_cell_length_c   9.66
_cell_angle_alpha   90.0
_cell_angle_beta   100.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hg2GeIr
_chemical_formula_sum   'Hg4 Ge2 Ir2'
_cell_volume   162.43
_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  0.17  1.0
  Hg  Hg1  2  0.0  0.0  0.9  1.0
  Ge  Ge2  2  0.0  0.0  0.24  1.0
  Ir  Ir3  2  0.0  0.0  0.01  1.0

Hg Hg Ge Ir
Hg Hg Ge Ir 0 3 o o - 1 2 o o o 