data_[Te4W4I4]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7660]
_cell_length_b [3.6985]
_cell_length_c [6.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TeWI]
_chemical_formula_sum '[Te4 W4 I4]'
_cell_volume [362.6648]
_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
[
  Te  Te0  4  0.1149  0.5000  0.3467  1
  W  W1  4  0.2419  0.0000  0.3367  1
  I  I2  4  0.1516  0.0000  0.8732  1
]