data_[Ca4Tl8Ag4Cl20]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2188]
_cell_length_b [18.5481]
_cell_length_c [13.8202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaTl2AgCl5]
_chemical_formula_sum '[Ca4 Tl8 Ag4 Cl20]'
_cell_volume [1081.4529]
_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  0.0000  0.2108  0.0216  1.0
  Tl  Tl1  4  0.0000  0.0996  0.6709  1.0
  Tl  Tl2  4  0.0000  0.1311  0.3135  1.0
  Ag  Ag3  4  0.0000  0.4547  0.4448  1.0
  Cl  Cl4  4  0.0000  0.0613  0.0522  1.0
  Cl  Cl5  4  0.0000  0.2794  0.6539  1.0
  Cl  Cl6  4  0.0000  0.3037  0.3904  1.0
  Cl  Cl7  4  0.0000  0.3577  0.0002  1.0
  Cl  Cl8  4  0.0000  0.4948  0.7766  1.0
]