data_[Zr45Tl6Cd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.9422]
_cell_length_b [9.9422]
_cell_length_c [16.0272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Zr15(TlCd)2]
_chemical_formula_sum '[Zr45 Tl6 Cd6]'
_cell_volume [1371.9918]
_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
[
  Zr  Zr0  18  0.0000  0.3049  0.0000  1
  Zr  Zr1  18  0.0261  0.5130  0.1377  1
  Zr  Zr2  9  0.0000  0.5000  0.5000  1
  Tl  Tl3  6  0.0000  0.0000  0.3011  1
  Cd  Cd4  6  0.0000  0.0000  0.0919  1
]