data_[Ca9Tl3Ag24]
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
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.7007]
_cell_length_b [5.7007]
_cell_length_c [28.3224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3TlAg8]
_chemical_formula_sum '[Ca9 Tl3 Ag24]'
_cell_volume [797.1022]
_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  0.0083  1
  Ca  Ca1  3  0.0000  0.0000  0.4927  1
  Ca  Ca2  3  0.0000  0.0000  0.6220  1
  Tl  Tl3  3  0.0000  0.0000  0.1286  1
  Ag  Ag4  9  0.0020  0.5010  0.5632  1
  Ag  Ag5  9  0.1682  0.3364  0.3946  1
  Ag  Ag6  3  0.0000  0.0000  0.3124  1
  Ag  Ag7  3  0.0000  0.0000  0.8124  1
]