data_[Ca6Tl4Pd8]
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 [C2/m]
_cell_length_a [10.1254]
_cell_length_b [4.6510]
_cell_length_c [9.0163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3780]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(TlPd2)2]
_chemical_formula_sum '[Ca6 Tl4 Pd8]'
_cell_volume [422.7396]
_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  0.1276  0.5000  0.3894  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.1846  0.5000  0.7710  1.0
  Pd  Pd3  4  0.0798  0.0000  0.6317  1.0
  Pd  Pd4  4  0.2231  0.5000  0.0859  1.0
]