data_[Ca12Tl2Pd6]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.0469]
_cell_length_b [4.2769]
_cell_length_c [13.1238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1750]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca6TlPd3]
_chemical_formula_sum '[Ca12 Tl2 Pd6]'
_cell_volume [582.0134]
_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  2  0.1227  0.2500  0.4426  1
  Ca  Ca1  2  0.1597  0.7500  0.9080  1
  Ca  Ca2  2  0.1605  0.7500  0.1961  1
  Ca  Ca3  2  0.2740  0.7500  0.6837  1
  Ca  Ca4  2  0.4240  0.2500  0.0874  1
  Ca  Ca5  2  0.4846  0.2500  0.6116  1
  Tl  Tl6  2  0.0770  0.2500  0.7052  1
  Pd  Pd7  2  0.0918  0.2500  0.0320  1
  Pd  Pd8  2  0.3102  0.7500  0.4721  1
  Pd  Pd9  2  0.3655  0.2500  0.8438  1
]