data_[Ca2Cu3Sn4Au1]
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
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.4883]
_cell_length_b [4.4883]
_cell_length_c [10.9349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Ca2Cu3Sn4Au]
_chemical_formula_sum '[Ca2 Cu3 Sn4 Au1]'
_cell_volume [220.2811]
_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  0.7398  1.0
  Cu  Cu1  2  0.0000  0.5000  0.1315  1.0
  Cu  Cu2  1  0.0000  0.0000  0.5000  1.0
  Sn  Sn3  2  0.0000  0.5000  0.3608  1.0
  Sn  Sn4  1  0.0000  0.0000  0.0000  1.0
  Sn  Sn5  1  0.5000  0.5000  0.0000  1.0
  Au  Au6  1  0.5000  0.5000  0.5000  1.0
]