data_[Tl6In4Ag2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5127]
_cell_length_b [14.4904]
_cell_length_c [8.4628]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3In2AgI6]
_chemical_formula_sum '[Tl6 In4 Ag2 I12]'
_cell_volume [983.2631]
_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  0.0000  0.1736  0.5000  1
  Tl  Tl1  2  0.0000  0.5000  0.5000  1
  In  In2  4  0.0000  0.3365  0.0000  1
  Ag  Ag3  2  0.0000  0.0000  0.0000  1
  I  I4  8  0.2227  0.1511  0.2222  1
  I  I5  4  0.2291  0.0000  0.7501  1
]