data_[Ca3Tl2Sn1Pd8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.5798]
_cell_length_b [5.5798]
_cell_length_c [10.6739]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ca3Tl2SnPd8]
_chemical_formula_sum '[Ca3 Tl2 Sn1 Pd8]'
_cell_volume [287.8042]
_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  2  0.3333  0.6667  0.4307  1.0
  Ca  Ca1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.3333  0.6667  0.9113  1.0
  Sn  Sn3  1  0.0000  0.0000  0.5000  1.0
  Pd  Pd4  6  0.1673  0.3347  0.6999  1.0
  Pd  Pd5  2  0.3333  0.6667  0.1635  1.0
]