data_[Er12Si12Ir8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Si  1.9000  1.1000  0.5400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2063]
_cell_length_b [10.3499]
_cell_length_c [13.9235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Er3Si3Ir2]
_chemical_formula_sum '[Er12 Si12 Ir8]'
_cell_volume [606.1540]
_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  0.0827  0.6123  1.0
  Er  Er1  4  0.0000  0.3625  0.7500  1.0
  Si  Si2  8  0.0000  0.3816  0.5353  1.0
  Si  Si3  4  0.0000  0.3347  0.2500  1.0
  Ir  Ir4  8  0.0000  0.2014  0.0968  1.0
]