data_[Er6Al6Ni45]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.2324]
_cell_length_b [8.2324]
_cell_length_c [12.2703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Er2Al2Ni15]
_chemical_formula_sum '[Er6 Al6 Ni45]'
_cell_volume [720.1867]
_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  6  0.0000  0.0000  0.3498  1.0
  Al  Al1  6  0.0000  0.0000  0.1031  1.0
  Ni  Ni2  18  0.0000  0.2956  0.0000  1.0
  Ni  Ni3  18  0.0016  0.5008  0.8466  1.0
  Ni  Ni4  9  0.0000  0.5000  0.5000  1.0
]