data_[Ca9Tl3Au24]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.6911]
_cell_length_b [5.6911]
_cell_length_c [28.0290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3TlAu8]
_chemical_formula_sum '[Ca9 Tl3 Au24]'
_cell_volume [786.2020]
_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
[
  Ca  Ca0  3  0.0000  0.0000  0.3782  1.0
  Ca  Ca1  3  0.0000  0.0000  0.5080  1.0
  Ca  Ca2  3  0.0000  0.0000  0.9915  1.0
  Tl  Tl3  3  0.0000  0.0000  0.8703  1.0
  Au  Au4  9  0.0037  0.5019  0.9397  1.0
  Au  Au5  9  0.1685  0.3371  0.7692  1.0
  Au  Au6  3  0.0000  0.0000  0.1877  1.0
  Au  Au7  3  0.0000  0.0000  0.6877  1.0
]