data_[Y3Mg3Cu51]
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 [R3m]
_cell_length_a [8.4848]
_cell_length_b [8.4848]
_cell_length_c [12.4409]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YMgCu17]
_chemical_formula_sum '[Y3 Mg3 Cu51]'
_cell_volume [775.6511]
_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
[
  Y  Y0  3  0.0000  0.0000  0.6593  1
  Mg  Mg1  3  0.0000  0.0000  0.3421  1
  Cu  Cu2  18  0.0028  0.3008  0.9995  1
  Cu  Cu3  9  0.0036  0.5018  0.4979  1
  Cu  Cu4  9  0.0052  0.5026  0.8471  1
  Cu  Cu5  9  0.0065  0.5032  0.1536  1
  Cu  Cu6  3  0.0000  0.0000  0.1013  1
  Cu  Cu7  3  0.0000  0.0000  0.9045  1
]