data_[Ca8As2P6Pd24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Im-3m]
_cell_length_a [9.2680]
_cell_length_b [9.2680]
_cell_length_c [9.2680]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [229]
_chemical_formula_structural [Ca4As(PPd4)3]
_chemical_formula_sum '[Ca8 As2 P6 Pd24]'
_cell_volume [796.0776]
_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  8  0.2500  0.2500  0.2500  1.0
  As  As1  2  0.0000  0.0000  0.0000  1.0
  P  P2  6  0.0000  0.0000  0.5000  1.0
  Pd  Pd3  12  0.0000  0.0000  0.2578  1.0
  Pd  Pd4  12  0.0000  0.2500  0.5000  1.0
]