data_[Te2W2Se6I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  W  2.3600  1.3500  0.7667
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5661]
_cell_length_b [8.3131]
_cell_length_c [8.6570]
_cell_angle_alpha [105.4975]
_cell_angle_beta [112.2742]
_cell_angle_gamma [103.9337]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeWSe3I]
_chemical_formula_sum '[Te2 W2 Se6 I2]'
_cell_volume [389.1440]
_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
[
  Te  Te0  2  0.3065  0.7409  0.7695  1
  W  W1  2  0.2188  0.9994  0.9997  1
  Se  Se2  2  0.1443  0.2876  0.1110  1
  Se  Se3  2  0.1727  0.0889  0.2903  1
  Se  Se4  2  0.4973  0.1780  0.8866  1
  I  I5  2  0.1171  0.7667  0.3786  1
]