data_HgGeIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.53
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   148.18
_cell_angle_beta   142.12
_cell_angle_gamma   50.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeIr
_chemical_formula_sum   'Hg1 Ge1 Ir1'
_cell_volume   54.55
_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  0.72  1.0
  Ge  Ge0  1  0.0  0.0  0.67  1.0
  Ir  Ir2  1  0.0  0.0  0.64  1.0

data_HgGeIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.59
_cell_length_c   5.53
_cell_angle_alpha   108.94
_cell_angle_beta   105.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HgGeIr
_chemical_formula_sum   'Hg1 Ge1 Ir1'
_cell_volume   54.55
_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  0.28  0.28  0.28  1.0
  Ge  Ge1  1  0.33  0.33  0.33  1.0
  Ir  Ir2  1  0.36  0.36  0.36  1.0

Hg Ge Ir
Hg Ge Ir 0 1 o o o 1 2 o o o 