data_[Er36Tl18Ir3]
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 [R-3]
_cell_length_a [12.0829]
_cell_length_b [12.0829]
_cell_length_c [13.3516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Er12Tl6Ir]
_chemical_formula_sum '[Er36 Tl18 Ir3]'
_cell_volume [1688.1265]
_cell_formula_units_Z [3]
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  18  0.0313  0.1878  0.8746  1
  Er  Er1  18  0.0332  0.8467  0.3930  1
  Tl  Tl2  18  0.0091  0.6141  0.2624  1
  Ir  Ir3  3  0.0000  0.0000  0.0000  1
]