data_[Tl4Ag2As2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9294]
_cell_length_b [8.3831]
_cell_length_c [13.8488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.6020]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2AgAsI6]
_chemical_formula_sum '[Tl4 Ag2 As2 I12]'
_cell_volume [757.7419]
_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
[
  Tl  Tl0  4  0.2821  0.0912  0.2507  1.0
  Ag  Ag1  2  0.5000  0.0000  0.0000  1.0
  As  As2  2  0.0000  0.0000  0.5000  1.0
  I  I3  4  0.1529  0.0090  0.7465  1.0
  I  I4  4  0.2277  0.7049  0.5415  1.0
  I  I5  4  0.3448  0.1898  0.5445  1.0
]