data_[Tl8Cu4Sn4I20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5457]
_cell_length_b [20.5912]
_cell_length_c [14.9330]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2CuSnI5]
_chemical_formula_sum '[Tl8 Cu4 Sn4 I20]'
_cell_volume [1397.7361]
_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
[
  Tl  Tl0  4  0.0000  0.1075  0.6875  1.0
  Tl  Tl1  4  0.0000  0.1236  0.3338  1.0
  Cu  Cu2  4  0.0000  0.4393  0.4272  1.0
  Sn  Sn3  4  0.0000  0.1977  0.0252  1.0
  I  I4  4  0.0000  0.0405  0.0164  1.0
  I  I5  4  0.0000  0.2944  0.6737  1.0
  I  I6  4  0.0000  0.3125  0.3717  1.0
  I  I7  4  0.0000  0.3507  0.0128  1.0
  I  I8  4  0.0000  0.4964  0.7757  1.0
]