data_[Mg3Tl18Pd36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [12.1201]
_cell_length_b [12.1201]
_cell_length_c [8.5251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mg(TlPd2)6]
_chemical_formula_sum '[Mg3 Tl18 Pd36]'
_cell_volume [1084.5214]
_cell_formula_units_Z [3]
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
[
  Mg  Mg0  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  18  0.0484  0.8370  0.7410  1.0
  Pd  Pd2  18  0.0521  0.8151  0.0784  1.0
  Pd  Pd3  18  0.0600  0.8194  0.4193  1.0
]