data_[Ba8Tm4Sn4Te20]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6176]
_cell_length_b [20.2324]
_cell_length_c [14.4489]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmSnTe5]
_chemical_formula_sum '[Ba8 Tm4 Sn4 Te20]'
_cell_volume [1349.8942]
_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  0.1164  0.6819  1.0
  Ba  Ba1  4  0.0000  0.1353  0.3140  1.0
  Tm  Tm2  4  0.0000  0.2103  0.0215  1.0
  Sn  Sn3  4  0.0000  0.4524  0.4446  1.0
  Te  Te4  4  0.0000  0.0525  0.0714  1.0
  Te  Te5  4  0.0000  0.2873  0.6599  1.0
  Te  Te6  4  0.0000  0.3142  0.3738  1.0
  Te  Te7  4  0.0000  0.3573  0.0001  1.0
  Te  Te8  4  0.0000  0.4916  0.7568  1.0
]