data_[Ca8Bi12Pd16]
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 [Cmce]
_cell_length_a [6.4119]
_cell_length_b [17.3455]
_cell_length_c [7.5500]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ca2Bi3Pd4]
_chemical_formula_sum '[Ca8 Bi12 Pd16]'
_cell_volume [839.6929]
_cell_formula_units_Z [4]
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  8  0.0000  0.0978  0.5908  1.0
  Bi  Bi1  8  0.2500  0.2415  0.2500  1.0
  Bi  Bi2  4  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  8  0.0000  0.1618  0.9837  1.0
  Pd  Pd4  8  0.2500  0.0757  0.2500  1.0
]