data_[Ca6P8Pd8]
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 [Immm]
_cell_length_a [4.1051]
_cell_length_b [4.1339]
_cell_length_c [24.0961]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3(PPd)4]
_chemical_formula_sum '[Ca6 P8 Pd8]'
_cell_volume [408.9095]
_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  0.5000  0.3534  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  P  P2  4  0.0000  0.0000  0.0474  1
  P  P3  4  0.0000  0.5000  0.1920  1
  Pd  Pd4  4  0.0000  0.0000  0.2503  1
  Pd  Pd5  4  0.0000  0.5000  0.0950  1
]