data_[Te4S4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.5196]
_cell_length_b [6.4042]
_cell_length_c [6.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.8693]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Te2S2I]
_chemical_formula_sum '[Te4 S4 I2]'
_cell_volume [341.8159]
_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  4  0.0517  0.5000  0.2717  1.0
  S  S1  4  0.0000  0.2413  0.5000  1.0
  I  I2  2  0.0000  0.0000  0.0000  1.0
]