data_[Ca4Si2P2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Si  1.9000  1.1000  0.5400
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.7163]
_cell_length_b [8.8002]
_cell_length_c [7.6654]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca2SiPPd6]
_chemical_formula_sum '[Ca4 Si2 P2 Pd12]'
_cell_volume [385.6042]
_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  0.0000  0.2362  0.2707  1.0
  Si  Si1  2  0.0000  0.5000  0.7369  1.0
  P  P2  2  0.0000  0.0000  0.7531  1.0
  Pd  Pd3  4  0.0000  0.2502  0.8653  1.0
  Pd  Pd4  4  0.2415  0.5000  0.4802  1.0
  Pd  Pd5  4  0.2437  0.5000  0.0020  1.0
]