data_[Ca2Pb3Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.6387]
_cell_length_b [4.8730]
_cell_length_c [9.8422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ca2Pb3Au]
_chemical_formula_sum '[Ca2 Pb3 Au1]'
_cell_volume [174.5181]
_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  1  0.0000  0.0000  0.4707  1
  Ca  Ca1  1  0.0000  0.5000  0.0339  1
  Pb  Pb2  1  0.5000  0.0000  0.1811  1
  Pb  Pb3  1  0.5000  0.0000  0.8416  1
  Pb  Pb4  1  0.5000  0.5000  0.6353  1
  Au  Au5  1  0.5000  0.5000  0.3373  1
]