data_[Ba8Tm4Sn4Se20]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3356]
_cell_length_b [18.8620]
_cell_length_c [13.5987]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmSnSe5]
_chemical_formula_sum '[Ba8 Tm4 Sn4 Se20]'
_cell_volume [1112.0633]
_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  0.1151  0.6808  1.0
  Ba  Ba1  4  0.0000  0.1359  0.3117  1.0
  Tm  Tm2  4  0.0000  0.2123  0.0212  1.0
  Sn  Sn3  4  0.0000  0.4544  0.4461  1.0
  Se  Se4  4  0.0000  0.0541  0.0691  1.0
  Se  Se5  4  0.0000  0.2869  0.6558  1.0
  Se  Se6  4  0.0000  0.3155  0.3783  1.0
  Se  Se7  4  0.0000  0.3572  0.9994  1.0
  Se  Se8  4  0.0000  0.4926  0.7614  1.0
]