data_[Ca4Al2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.0051]
_cell_length_b [4.4424]
_cell_length_c [8.6059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8889]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca2AlAu]
_chemical_formula_sum '[Ca4 Al2 Au2]'
_cell_volume [217.2162]
_cell_formula_units_Z [2]
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
[
  Ca  Ca0  2  0.2300  0.2500  0.4294  1.0
  Ca  Ca1  2  0.2894  0.7500  0.0761  1.0
  Al  Al2  2  0.1466  0.2500  0.7786  1.0
  Au  Au3  2  0.3316  0.7500  0.7178  1.0
]