data_[Ca8P8Pd4]
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 [C2/m]
_cell_length_a [10.3778]
_cell_length_b [4.2730]
_cell_length_c [10.4155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.2287]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2P2Pd]
_chemical_formula_sum '[Ca8 P8 Pd4]'
_cell_volume [414.3132]
_cell_formula_units_Z [4]
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  0.0984  0.0000  0.9017  1
  Ca  Ca1  4  0.2087  0.5000  0.6430  1
  P  P2  4  0.0290  0.0000  0.4072  1
  P  P3  4  0.1123  0.5000  0.1036  1
  Pd  Pd4  4  0.0601  0.5000  0.3137  1
]