data_[Ca16Sn4Pd2]
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 [C2/m]
_cell_length_a [18.8842]
_cell_length_b [5.3792]
_cell_length_c [7.2695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2332]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Sn2Pd]
_chemical_formula_sum '[Ca16 Sn4 Pd2]'
_cell_volume [697.2384]
_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  0.0212  0.0000  0.7900  1.0
  Ca  Ca1  4  0.0965  0.5000  0.4224  1.0
  Ca  Ca2  4  0.1501  0.5000  0.9433  1.0
  Ca  Ca3  4  0.2035  0.0000  0.2816  1.0
  Sn  Sn4  4  0.1840  0.0000  0.7052  1.0
  Pd  Pd5  2  0.0000  0.5000  0.0000  1.0
]