data_[Ca9Pd24Au3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.4296]
_cell_length_b [5.4296]
_cell_length_c [26.4310]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Pd8Au]
_chemical_formula_sum '[Ca9 Pd24 Au3]'
_cell_volume [674.8168]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0091  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4933  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6237  1.0
  Pd  Pd3  9  0.1669  0.3337  0.3954  1.0
  Pd  Pd4  9  0.1669  0.3338  0.8949  1.0
  Pd  Pd5  3  0.0000  0.0000  0.3119  1.0
  Pd  Pd6  3  0.0000  0.0000  0.8116  1.0
  Au  Au7  3  0.0000  0.0000  0.1295  1.0
]