data_[Ca6Sn12Pd10]
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 [Pmmn]
_cell_length_a [4.4521]
_cell_length_b [13.5796]
_cell_length_c [10.2144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ca3Sn6Pd5]
_chemical_formula_sum '[Ca6 Sn12 Pd10]'
_cell_volume [617.5323]
_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  0.0000  0.2977  0.7518  1
  Ca  Ca1  2  0.0000  0.0000  0.7348  1
  Sn  Sn2  4  0.0000  0.1588  0.0172  1
  Sn  Sn3  4  0.0000  0.3211  0.4097  1
  Sn  Sn4  2  0.0000  0.5000  0.6038  1
  Sn  Sn5  2  0.0000  0.5000  0.9674  1
  Pd  Pd6  4  0.0000  0.1135  0.4575  1
  Pd  Pd7  4  0.0000  0.3460  0.1442  1
  Pd  Pd8  2  0.0000  0.0000  0.2052  1
]