data_[Ca16Tl4Au2]
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 [19.0054]
_cell_length_b [5.4066]
_cell_length_c [7.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Tl2Au]
_chemical_formula_sum '[Ca16 Tl4 Au2]'
_cell_volume [721.2064]
_cell_formula_units_Z [2]
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  0.0251  0.0000  0.7899  1.0
  Ca  Ca1  4  0.0954  0.5000  0.4357  1.0
  Ca  Ca2  4  0.1576  0.5000  0.9568  1.0
  Ca  Ca3  4  0.2061  0.0000  0.3002  1.0
  Tl  Tl4  4  0.1813  0.0000  0.7073  1.0
  Au  Au5  2  0.0000  0.5000  0.0000  1.0
]