data_[Er22Tl18Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Tl  1.6200  1.9000  1.3325
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmmm]
_cell_length_a [14.6295]
_cell_length_b [21.8792]
_cell_length_c [3.6884]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Er11Tl9Ir4]
_chemical_formula_sum '[Er22 Tl18 Ir8]'
_cell_volume [1180.5984]
_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
[
  Er  Er0  8  0.2489  0.3331  0.0000  1
  Er  Er1  4  0.0000  0.1630  0.0000  1
  Er  Er2  4  0.0000  0.3741  0.0000  1
  Er  Er3  4  0.1879  0.5000  0.0000  1
  Er  Er4  2  0.0000  0.0000  0.0000  1
  Tl  Tl5  8  0.1091  0.2593  0.5000  1
  Tl  Tl6  8  0.1414  0.0736  0.5000  1
  Tl  Tl7  2  0.0000  0.5000  0.5000  1
  Ir  Ir8  8  0.1502  0.3997  0.5000  1
]