data_[Ca2P3Pd6]
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 [P-62m]
_cell_length_a [7.2566]
_cell_length_b [7.2566]
_cell_length_c [4.2511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ca2(PPd2)3]
_chemical_formula_sum '[Ca2 P3 Pd6]'
_cell_volume [193.8666]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.0000  1.0
  P  P1  3  0.0000  0.3664  0.5000  1.0
  Pd  Pd2  3  0.0000  0.2182  0.0000  1.0
  Pd  Pd3  3  0.0000  0.6953  0.5000  1.0
]