data_[In6Te2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.6960]
_cell_length_b [4.2056]
_cell_length_c [11.3763]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5191]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [In3TeS6]
_chemical_formula_sum '[In6 Te2 S12]'
_cell_volume [476.0700]
_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
[
  In  In0  2  0.0666  0.7500  0.1552  1.0
  In  In1  2  0.1633  0.2500  0.5789  1.0
  In  In2  2  0.4753  0.7500  0.6492  1.0
  Te  Te3  2  0.3438  0.2500  0.0140  1.0
  S  S4  2  0.0677  0.7500  0.3952  1.0
  S  S5  2  0.0870  0.7500  0.9264  1.0
  S  S6  2  0.2739  0.2500  0.2058  1.0
  S  S7  2  0.2774  0.7500  0.7263  1.0
  S  S8  2  0.3820  0.2500  0.5217  1.0
  S  S9  2  0.4647  0.7500  0.1075  1.0
]