data_[Ba8Sc4In4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.5281]
_cell_length_b [20.4077]
_cell_length_c [14.2516]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScInTe5]
_chemical_formula_sum '[Ba8 Sc4 In4 Te20]'
_cell_volume [1316.9666]
_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  0.1210  0.6866  1.0
  Ba  Ba1  4  0.0000  0.1326  0.3154  1.0
  Sc  Sc2  4  0.0000  0.2106  0.0221  1.0
  In  In3  4  0.0000  0.4417  0.4389  1.0
  Te  Te4  4  0.0000  0.0558  0.0590  1.0
  Te  Te5  4  0.0000  0.2913  0.6558  1.0
  Te  Te6  4  0.0000  0.3068  0.3757  1.0
  Te  Te7  4  0.0000  0.3500  0.0039  1.0
  Te  Te8  4  0.0000  0.4963  0.7664  1.0
]