data_[Ca12P12Pd8]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1598]
_cell_length_b [10.6123]
_cell_length_c [14.8886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3P3Pd2]
_chemical_formula_sum '[Ca12 P12 Pd8]'
_cell_volume [657.2593]
_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  0.1438  0.5969  1.0
  Ca  Ca1  4  0.0000  0.4306  0.7500  1.0
  P  P2  8  0.0000  0.4250  0.5519  1.0
  P  P3  4  0.0000  0.2828  0.2500  1.0
  Pd  Pd4  8  0.0000  0.1441  0.1162  1.0
]