data_[Tl4As4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  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 [11.6190]
_cell_length_b [9.9360]
_cell_length_c [9.8263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7188]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [TlAsI3]
_chemical_formula_sum '[Tl4 As4 I12]'
_cell_volume [1067.8925]
_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  0.0338  0.0048  0.2626  1.0
  As  As1  4  0.4672  0.0806  0.3973  1.0
  I  I2  4  0.0226  0.7482  0.0033  1.0
  I  I3  4  0.3031  0.1919  0.4903  1.0
  I  I4  4  0.3223  0.5948  0.7220  1.0
]