data_[Te6As12I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.9679]
_cell_length_b [3.9679]
_cell_length_c [57.2564]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [TeAs2I]
_chemical_formula_sum '[Te6 As12 I6]'
_cell_volume [780.6739]
_cell_formula_units_Z [6]
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
[
  Te  Te0  6  0.0000  0.0000  0.2004  1.0
  As  As1  6  0.0000  0.0000  0.3220  1.0
  As  As2  6  0.0000  0.0000  0.4383  1.0
  I  I3  6  0.0000  0.0000  0.0706  1.0
]