data_[Er2Al12Cu6]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5461]
_cell_length_b [4.0585]
_cell_length_c [9.8574]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Er(Al2Cu)3]
_chemical_formula_sum '[Er2 Al12 Cu6]'
_cell_volume [339.5111]
_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  2  0.0133  0.7500  0.2103  1
  Al  Al1  2  0.0970  0.2500  0.4576  1
  Al  Al2  2  0.1898  0.7500  0.9498  1
  Al  Al3  2  0.2164  0.7500  0.6810  1
  Al  Al4  2  0.3576  0.7500  0.2128  1
  Al  Al5  2  0.4110  0.2500  0.5770  1
  Al  Al6  2  0.4943  0.2500  0.0916  1
  Cu  Cu7  2  0.2055  0.2500  0.0908  1
  Cu  Cu8  2  0.2903  0.7500  0.4482  1
  Cu  Cu9  2  0.3409  0.2500  0.8362  1
]