data_[Ca2P2Pd8]
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 [Pmma]
_cell_length_a [7.6688]
_cell_length_b [3.9040]
_cell_length_c [6.9435]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CaPPd4]
_chemical_formula_sum '[Ca2 P2 Pd8]'
_cell_volume [207.8831]
_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  0.2500  0.0000  0.3789  1.0
  P  P1  2  0.2500  0.0000  0.7970  1.0
  Pd  Pd2  4  0.0658  0.5000  0.7016  1.0
  Pd  Pd3  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd4  2  0.2500  0.5000  0.0629  1.0
]