data_[Ca3Tl3Sn2Pd1]
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-62m]
_cell_length_a [7.9090]
_cell_length_b [7.9090]
_cell_length_c [4.5589]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Ca3Tl3Sn2Pd]
_chemical_formula_sum '[Ca3 Tl3 Sn2 Pd1]'
_cell_volume [246.9686]
_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  3  0.0000  0.6006  0.0000  1.0
  Tl  Tl1  3  0.0000  0.2409  0.5000  1.0
  Sn  Sn2  2  0.3333  0.6667  0.5000  1.0
  Pd  Pd3  1  0.0000  0.0000  0.0000  1.0
]