data_[Ca6La4Au8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2363]
_cell_length_b [8.2535]
_cell_length_c [7.7109]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.9184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca3(LaAu2)2]
_chemical_formula_sum '[Ca6 La4 Au8]'
_cell_volume [492.8190]
_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  4  0.2485  0.6723  0.2429  1
  Ca  Ca1  2  0.5000  0.0000  0.5000  1
  La  La2  4  0.1889  0.1763  0.0524  1
  Au  Au3  4  0.0765  0.5315  0.8424  1
  Au  Au4  4  0.4789  0.1361  0.8669  1
]