data_[Ca8Tl8Ag4]
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 [C2/m]
_cell_length_a [11.9191]
_cell_length_b [4.0748]
_cell_length_c [12.4882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.0099]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl2Ag]
_chemical_formula_sum '[Ca8 Tl8 Ag4]'
_cell_volume [566.2074]
_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  0.0157  0.0000  0.6762  1.0
  Ca  Ca1  4  0.1866  0.0000  0.1126  1.0
  Tl  Tl2  4  0.0450  0.5000  0.8930  1.0
  Tl  Tl3  4  0.1572  0.5000  0.5448  1.0
  Ag  Ag4  4  0.1856  0.5000  0.3065  1.0
]