data_[Tl3As2I1]
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]
_cell_length_a [4.9839]
_cell_length_b [17.1541]
_cell_length_c [8.8905]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1124]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Tl3As2I]
_chemical_formula_sum '[Tl3 As2 I1]'
_cell_volume [758.1287]
_cell_formula_units_Z [1]
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  2  0.3930  0.5519  0.1825  1
  Tl  Tl1  1  0.0000  0.5470  0.5000  1
  As  As2  2  0.0953  0.4615  0.8854  1
  I  I3  1  0.5000  0.4263  0.5000  1
]