data_[Ca2Bi12Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.9066]
_cell_length_b [9.5978]
_cell_length_c [10.3328]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca(BiPd)6]
_chemical_formula_sum '[Ca2 Bi12 Pd12]'
_cell_volume [585.7700]
_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  0.0000  0.0000  0.0000  1.0
  Bi  Bi1  4  0.0000  0.0000  0.3355  1.0
  Bi  Bi2  4  0.0000  0.3339  0.0000  1.0
  Bi  Bi3  4  0.0000  0.5000  0.3322  1.0
  Pd  Pd4  8  0.2500  0.2500  0.2500  1.0
  Pd  Pd5  4  0.0000  0.2538  0.5000  1.0
]