data_[Ba8Tm4Sc4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3566]
_cell_length_b [17.7636]
_cell_length_c [13.9050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmScSe5]
_chemical_formula_sum '[Ba8 Tm4 Sc4 Se20]'
_cell_volume [1076.0843]
_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  0.1066  0.6858  1.0
  Ba  Ba1  4  0.0000  0.1439  0.3068  1.0
  Tm  Tm2  4  0.0000  0.2117  0.0181  1.0
  Sc  Sc3  4  0.0000  0.4718  0.4519  1.0
  Se  Se4  4  0.0000  0.0524  0.0505  1.0
  Se  Se5  4  0.0000  0.2836  0.6516  1.0
  Se  Se6  4  0.0000  0.3220  0.3858  1.0
  Se  Se7  4  0.0000  0.3712  0.9982  1.0
  Se  Se8  4  0.0000  0.4898  0.7752  1.0
]