data_[Ca2Cu1Au7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [3.9932]
_cell_length_b [3.9932]
_cell_length_c [13.3004]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2CuAu7]
_chemical_formula_sum '[Ca2 Cu1 Au7]'
_cell_volume [212.0852]
_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
[
  Ca  Ca0  2  0.0000  0.5000  0.2449  1.0
  Cu  Cu1  1  0.5000  0.5000  0.0000  1.0
  Au  Au2  2  0.0000  0.5000  0.6543  1.0
  Au  Au3  2  0.0000  0.5000  0.8567  1.0
  Au  Au4  1  0.0000  0.0000  0.0000  1.0
  Au  Au5  1  0.0000  0.0000  0.5000  1.0
  Au  Au6  1  0.5000  0.5000  0.5000  1.0
]