data_[Ba8Sc4Tl4Se20]
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
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2614]
_cell_length_b [18.9804]
_cell_length_c [13.4376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2ScTlSe5]
_chemical_formula_sum '[Ba8 Sc4 Tl4 Se20]'
_cell_volume [1086.8821]
_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  0.1212  0.6873  1.0
  Ba  Ba1  4  0.0000  0.1382  0.3136  1.0
  Sc  Sc2  4  0.0000  0.2122  0.0186  1.0
  Tl  Tl3  4  0.0000  0.4525  0.4437  1.0
  Se  Se4  4  0.0000  0.0583  0.0645  1.0
  Se  Se5  4  0.0000  0.2915  0.6491  1.0
  Se  Se6  4  0.0000  0.3094  0.3778  1.0
  Se  Se7  4  0.0000  0.3499  0.0039  1.0
  Se  Se8  4  0.0000  0.4931  0.7654  1.0
]