data_[Y12Er4Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.4380]
_cell_length_b [8.4375]
_cell_length_c [7.8220]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.4615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Y3ErCu]
_chemical_formula_sum '[Y12 Er4 Cu4]'
_cell_volume [591.0914]
_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
[
  Y  Y0  8  0.2057  0.1997  0.2374  1
  Y  Y1  4  0.0372  0.5000  0.8049  1
  Er  Er2  4  0.0770  0.0000  0.7749  1
  Cu  Cu3  4  0.2241  0.0000  0.5788  1
]