data_[Ca1Sb4Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [7.7795]
_cell_length_b [7.7795]
_cell_length_c [4.1927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Ca(Sb2Pd3)2]
_chemical_formula_sum '[Ca1 Sb4 Pd6]'
_cell_volume [219.7474]
_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  1  0.0000  0.0000  0.0000  1.0
  Sb  Sb1  3  0.1876  0.3753  0.5000  1.0
  Sb  Sb2  1  0.6667  0.3333  0.0000  1.0
  Pd  Pd3  3  0.0773  0.5386  0.0000  1.0
  Pd  Pd4  3  0.4048  0.2024  0.5000  1.0
]