data_[Ba8Tm4Pb4S20]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1881]
_cell_length_b [17.9238]
_cell_length_c [13.2058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmPbS5]
_chemical_formula_sum '[Ba8 Tm4 Pb4 S20]'
_cell_volume [991.3153]
_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  0.1130  0.6835  1.0
  Ba  Ba1  4  0.0000  0.1421  0.3059  1.0
  Tm  Tm2  4  0.0000  0.2129  0.0168  1.0
  Pb  Pb3  4  0.0000  0.4670  0.4535  1.0
  S  S4  4  0.0000  0.0581  0.0751  1.0
  S  S5  4  0.0000  0.2841  0.6488  1.0
  S  S6  4  0.0000  0.3166  0.3808  1.0
  S  S7  4  0.0000  0.3599  0.9982  1.0
  S  S8  4  0.0000  0.4894  0.7615  1.0
]