data_[Er12Al4Ni4]
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 [C2/m]
_cell_length_a [9.4328]
_cell_length_b [6.4114]
_cell_length_c [8.6758]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.6854]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Er3AlNi]
_chemical_formula_sum '[Er12 Al4 Ni4]'
_cell_volume [464.6155]
_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  4  0.0398  0.0000  0.2477  1.0
  Er  Er1  4  0.1883  0.5000  0.8839  1.0
  Er  Er2  4  0.2021  0.5000  0.3205  1.0
  Al  Al3  4  0.0000  0.3011  0.5000  1.0
  Ni  Ni4  4  0.0000  0.2935  0.0000  1.0
]