data_[Ba8Tm4Pb4Se20]
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
  Pb  2.3300  1.8000  1.1225
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.3468]
_cell_length_b [18.7778]
_cell_length_c [13.7165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmPbSe5]
_chemical_formula_sum '[Ba8 Tm4 Pb4 Se20]'
_cell_volume [1119.5843]
_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  0.1144  0.6834  1.0
  Ba  Ba1  4  0.0000  0.1423  0.3093  1.0
  Tm  Tm2  4  0.0000  0.2114  0.0176  1.0
  Pb  Pb3  4  0.0000  0.4662  0.4511  1.0
  Se  Se4  4  0.0000  0.0559  0.0777  1.0
  Se  Se5  4  0.0000  0.2849  0.6520  1.0
  Se  Se6  4  0.0000  0.3167  0.3777  1.0
  Se  Se7  4  0.0000  0.3591  0.9988  1.0
  Se  Se8  4  0.0000  0.4879  0.7563  1.0
]