data_[Ca4Tl8In4Cl20]
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
  In  1.7800  1.5500  0.9400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2144]
_cell_length_b [17.9808]
_cell_length_c [16.8586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaTl2InCl5]
_chemical_formula_sum '[Ca4 Tl8 In4 Cl20]'
_cell_volume [1277.5193]
_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  0.2610  0.0335  1.0
  Tl  Tl1  4  0.0000  0.0493  0.6608  1.0
  Tl  Tl2  4  0.0000  0.1616  0.2595  1.0
  In  In3  4  0.0000  0.4418  0.4398  1.0
  Cl  Cl4  4  0.0000  0.1077  0.0593  1.0
  Cl  Cl5  4  0.0000  0.2302  0.6443  1.0
  Cl  Cl6  4  0.0000  0.2567  0.4278  1.0
  Cl  Cl7  4  0.0000  0.4132  0.0266  1.0
  Cl  Cl8  4  0.0000  0.4599  0.7724  1.0
]