data_[Er8Ge16Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Ge  2.0100  1.2500  0.7700
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2332]
_cell_length_b [16.1855]
_cell_length_c [8.8939]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [ErGe2Ir]
_chemical_formula_sum '[Er8 Ge16 Ir8]'
_cell_volume [609.3746]
_cell_formula_units_Z [8]
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
[
  Er  Er0  4  0.0000  0.2949  0.7500  1.0
  Er  Er1  4  0.0000  0.5000  0.0000  1.0
  Ge  Ge2  8  0.0000  0.2982  0.0981  1.0
  Ge  Ge3  4  0.0000  0.0747  0.2500  1.0
  Ge  Ge4  4  0.0000  0.0788  0.7500  1.0
  Ir  Ir5  8  0.0000  0.1446  0.0013  1.0
]