data_InGe2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   4.86
_cell_length_c   4.86
_cell_angle_alpha   126.2
_cell_angle_beta   126.2
_cell_angle_gamma   79.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGe2Ir
_chemical_formula_sum   'In1 Ge2 Ir1'
_cell_volume   72.38
_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
  In  In2  1  0.0  0.0  0.0  1.0
  Ge  Ge0  1  0.0  0.2  0.87  1.0
  Ge  Ge1  1  0.2  0.0  0.87  1.0
  Ir  Ir3  1  0.0  0.0  0.74  1.0

data_InGe2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   4.86
_cell_angle_alpha   90.0
_cell_angle_beta   129.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   InGe2Ir
_chemical_formula_sum   'In2 Ge4 Ir2'
_cell_volume   144.76
_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
  In  In0  2  0.0  0.0  0.0  1.0
  Ge  Ge1  4  0.4  0.4  0.67  1.0
  Ir  Ir2  2  0.0  0.0  0.74  1.0

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