data_[Ce2Al6Cu1Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.2913]
_cell_length_b [4.2913]
_cell_length_c [10.6771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ce2Al6CuAu]
_chemical_formula_sum '[Ce2 Al6 Cu1 Au1]'
_cell_volume [196.6197]
_cell_formula_units_Z [1]
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
[
  Ce  Ce0  1  0.0000  0.0000  0.9998  1.0
  Ce  Ce1  1  0.5000  0.5000  0.4910  1.0
  Al  Al2  2  0.0000  0.5000  0.2462  1.0
  Al  Al3  2  0.0000  0.5000  0.7591  1.0
  Al  Al4  1  0.0000  0.0000  0.3974  1.0
  Al  Al5  1  0.5000  0.5000  0.9117  1.0
  Cu  Cu6  1  0.5000  0.5000  0.1339  1.0
  Au  Au7  1  0.0000  0.0000  0.6296  1.0
]