data_[Ca6Sn4Pd18]
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 [Immm]
_cell_length_a [4.0438]
_cell_length_b [11.1444]
_cell_length_c [12.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3Sn2Pd9]
_chemical_formula_sum '[Ca6 Sn4 Pd18]'
_cell_volume [543.9530]
_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  0.0000  0.2846  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Sn  Sn2  4  0.0000  0.1790  0.5000  1.0
  Pd  Pd3  8  0.0000  0.2943  0.1587  1.0
  Pd  Pd4  8  0.0000  0.3770  0.3712  1.0
  Pd  Pd5  2  0.0000  0.5000  0.0000  1.0
]