data_[Ca8Tl8Au4]
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 [C2/m]
_cell_length_a [11.7902]
_cell_length_b [4.1030]
_cell_length_c [12.5159]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7788]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl2Au]
_chemical_formula_sum '[Ca8 Tl8 Au4]'
_cell_volume [566.0766]
_cell_formula_units_Z [4]
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  0.0115  0.0000  0.6777  1.0
  Ca  Ca1  4  0.1850  0.0000  0.1208  1.0
  Tl  Tl2  4  0.0518  0.5000  0.8980  1.0
  Tl  Tl3  4  0.1571  0.5000  0.5464  1.0
  Au  Au4  4  0.1841  0.5000  0.3034  1.0
]