data_[Ca2P2Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1391]
_cell_length_b [4.3627]
_cell_length_c [4.3660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6736]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaPAu2]
_chemical_formula_sum '[Ca2 P2 Au4]'
_cell_volume [179.4675]
_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  0.4382  0.0000  0.5574  1.0
  P  P1  2  0.1878  0.0000  0.8012  1.0
  Au  Au2  2  0.0838  0.0000  0.2139  1.0
  Au  Au3  2  0.2902  0.5000  0.9275  1.0
]