data_[Y4Mg36Au8]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [11.8445]
_cell_length_b [11.8445]
_cell_length_c [7.5028]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [YMg9Au2]
_chemical_formula_sum '[Y4 Mg36 Au8]'
_cell_volume [1052.5776]
_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  4  0.0000  0.0000  0.5000  1
  Mg  Mg1  32  0.1216  0.1979  0.8071  1
  Mg  Mg2  4  0.0000  0.0000  0.0000  1
  Au  Au3  8  0.0000  0.2500  0.1250  1
]