data_[Ba8In4Te4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [Cmc2_1]
_cell_length_a [4.3996]
_cell_length_b [18.1936]
_cell_length_c [12.7387]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2InTeS5]
_chemical_formula_sum '[Ba8 In4 Te4 S20]'
_cell_volume [1019.6717]
_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
[
  Ba  Ba0  4  0.0000  0.1062  0.6941  1.0
  Ba  Ba1  4  0.0000  0.1364  0.3130  1.0
  In  In2  4  0.0000  0.4360  0.4453  1.0
  Te  Te3  4  0.0000  0.2206  0.0377  1.0
  S  S4  4  0.0000  0.0507  0.0512  1.0
  S  S5  4  0.0000  0.2821  0.6414  1.0
  S  S6  4  0.0000  0.3157  0.3503  1.0
  S  S7  4  0.0000  0.3537  0.0059  1.0
  S  S8  4  0.0000  0.4872  0.7851  1.0
]