data_[Ca4Pd2Cl12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pd  2.2000  1.4000  0.8462
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6729]
_cell_length_b [7.3198]
_cell_length_c [11.1126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.2687]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca2PdCl6]
_chemical_formula_sum '[Ca4 Pd2 Cl12]'
_cell_volume [494.8177]
_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  0.1611  0.1273  0.7176  1.0
  Pd  Pd1  2  0.5000  0.0000  0.5000  1.0
  Cl  Cl2  4  0.1627  0.6304  0.3866  1.0
  Cl  Cl3  4  0.1670  0.1482  0.4546  1.0
  Cl  Cl4  4  0.4852  0.0892  0.2947  1.0
]