data_[Ca6Sn6Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [7.5400]
_cell_length_b [4.3817]
_cell_length_c [12.5742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaSnPd]
_chemical_formula_sum '[Ca6 Sn6 Pd6]'
_cell_volume [415.4160]
_cell_formula_units_Z [6]
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  2  0.0268  0.7500  0.7056  1
  Ca  Ca1  2  0.3525  0.2500  0.0797  1
  Ca  Ca2  2  0.4814  0.2500  0.3744  1
  Sn  Sn3  2  0.0155  0.7500  0.0905  1
  Sn  Sn4  2  0.1632  0.7500  0.4559  1
  Sn  Sn5  2  0.3646  0.2500  0.7953  1
  Pd  Pd6  2  0.2204  0.2500  0.5808  1
  Pd  Pd7  2  0.2247  0.7500  0.9060  1
  Pd  Pd8  2  0.2702  0.7500  0.2471  1
]