data_[Ba8Y4Sc4Te20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6666]
_cell_length_b [19.1638]
_cell_length_c [14.8227]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2YScTe5]
_chemical_formula_sum '[Ba8 Y4 Sc4 Te20]'
_cell_volume [1325.5798]
_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  0.1068  0.6865  1.0
  Ba  Ba1  4  0.0000  0.1429  0.3096  1.0
  Y  Y2  4  0.0000  0.2115  0.0185  1.0
  Sc  Sc3  4  0.0000  0.4713  0.4497  1.0
  Te  Te4  4  0.0000  0.0517  0.0537  1.0
  Te  Te5  4  0.0000  0.2832  0.6568  1.0
  Te  Te6  4  0.0000  0.3224  0.3807  1.0
  Te  Te7  4  0.0000  0.3729  0.9989  1.0
  Te  Te8  4  0.0000  0.4885  0.7697  1.0
]