data_[In2Ge6Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.8866]
_cell_length_b [5.8360]
_cell_length_c [6.3679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.9324]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [InGe3Ir]
_chemical_formula_sum '[In2 Ge6 Ir2]'
_cell_volume [195.0380]
_cell_formula_units_Z [2]
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  2  0.3869  0.0000  0.7681  1
  Ge  Ge1  4  0.4072  0.2535  0.3173  1
  Ge  Ge2  2  0.0170  0.0000  0.0149  1
  Ir  Ir3  2  0.2787  0.5000  0.5762  1
]