data_InGeIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   137.51
_cell_angle_beta   137.51
_cell_angle_gamma   61.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGeIr2
_chemical_formula_sum   'In1 Ge1 Ir2'
_cell_volume   65.81
_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  In1  1  0.91  0.0  0.26  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.0  0.0  0.52  1.0
  Ir  Ir3  1  0.0  0.91  0.26  1.0

data_InGeIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.82
_cell_length_b   3.82
_cell_length_c   5.26
_cell_angle_alpha   111.24
_cell_angle_beta   111.24
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InGeIr2
_chemical_formula_sum   'In1 Ge1 Ir2'
_cell_volume   65.81
_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  In0  1  0.74  0.0  0.65  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.48  0.0  0.48  1.0
  Ir  Ir3  1  0.65  0.91  0.65  1.0

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