data_[Er12Al4Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Al  1.6100  1.2500  0.6750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0894]
_cell_length_b [10.2069]
_cell_length_c [13.6788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3AlIr3]
_chemical_formula_sum '[Er12 Al4 Ir12]'
_cell_volume [570.9546]
_cell_formula_units_Z [4]
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  0.0000  0.2029  0.6063  1
  Er  Er1  4  0.0000  0.4836  0.7500  1
  Al  Al2  4  0.0000  0.5000  0.0000  1
  Ir  Ir3  8  0.0000  0.0861  0.0882  1
  Ir  Ir4  4  0.0000  0.2345  0.2500  1
]