data_[Te4P4S16I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  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 [18.2635]
_cell_length_b [6.4642]
_cell_length_c [9.1822]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.0253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TePS4I]
_chemical_formula_sum '[Te4 P4 S16 I4]'
_cell_volume [1004.9361]
_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  0.1443  0.0000  0.3472  1.0
  P  P1  4  0.2215  0.0000  0.7220  1.0
  S  S2  8  0.1650  0.2449  0.5643  1.0
  S  S3  4  0.1611  0.5000  0.2164  1.0
  S  S4  4  0.1898  0.0000  0.9082  1.0
  I  I5  4  0.0261  0.0000  0.7788  1.0
]