data_[Y20Mg52Cu20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.2389]
_cell_length_b [18.8278]
_cell_length_c [25.3226]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y5Mg13Cu5]
_chemical_formula_sum '[Y20 Mg52 Cu20]'
_cell_volume [2020.9700]
_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  0.0000  0.3241  0.6433  1
  Y  Y1  8  0.0000  0.4834  0.1053  1
  Y  Y2  4  0.0000  0.4449  0.2500  1
  Mg  Mg3  8  0.0000  0.0537  0.1889  1
  Mg  Mg4  8  0.0000  0.1502  0.5707  1
  Mg  Mg5  8  0.0000  0.2329  0.0455  1
  Mg  Mg6  8  0.0000  0.3154  0.1575  1
  Mg  Mg7  8  0.0000  0.3840  0.5171  1
  Mg  Mg8  4  0.0000  0.0000  0.0000  1
  Mg  Mg9  4  0.0000  0.1932  0.2500  1
  Mg  Mg10  4  0.0000  0.1948  0.7500  1
  Cu  Cu11  8  0.0000  0.0940  0.6708  1
  Cu  Cu12  8  0.0000  0.0966  0.0850  1
  Cu  Cu13  4  0.0000  0.3982  0.7500  1
]