data_SiGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   153.8
_cell_angle_beta   142.9
_cell_angle_gamma   45.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Ir
_chemical_formula_sum   'Si1 Ge2 Ir1'
_cell_volume   69.05
_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
  Ge  Ge0  1  0.0  0.03  0.29  1.0
  Ge  Ge1  1  0.45  0.0  0.58  1.0
  Ir  Ir2  1  0.0  0.0  0.88  1.0

data_SiGe2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.06
_cell_length_c   6.38
_cell_angle_alpha   108.55
_cell_angle_beta   103.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiGe2Ir
_chemical_formula_sum   'Si1 Ge2 Ir1'
_cell_volume   69.05
_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
  Ge  Ge1  1  0.0  0.58  0.14  1.0
  Ge  Ge2  1  0.97  0.26  0.26  1.0
  Ir  Ir3  1  0.0  0.88  0.88  1.0

Si Ge Ge Ir