data_HgGeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   6.45
_cell_angle_alpha   100.16
_cell_angle_beta   100.16
_cell_angle_gamma   43.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeIr2
_chemical_formula_sum   'Hg1 Ge1 Ir2'
_cell_volume   70.03
_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  0.14  0.0  0.16  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.36  0.0  0.23  1.0
  Ir  Ir3  1  0.91  0.0  0.09  1.0

data_HgGeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.03
_cell_length_c   6.45
_cell_angle_alpha   100.16
_cell_angle_beta   90.0
_cell_angle_gamma   111.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeIr2
_chemical_formula_sum   'Hg1 Ge1 Ir2'
_cell_volume   70.03
_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  Hg0  1  0.0  0.86  0.84  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.09  0.91  1.0
  Ir  Ir3  1  0.0  0.64  0.77  1.0

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