data_[Ba8Tm4Al4S20]
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
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0337]
_cell_length_b [18.2176]
_cell_length_c [13.0569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmAlS5]
_chemical_formula_sum '[Ba8 Tm4 Al4 S20]'
_cell_volume [959.4757]
_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  0.1195  0.6846  1
  Ba  Ba1  4  0.0000  0.1287  0.3257  1
  Tm  Tm2  4  0.0000  0.2050  0.0281  1
  Al  Al3  4  0.0000  0.4389  0.4286  1
  S  S4  4  0.0000  0.0473  0.0220  1
  S  S5  4  0.0000  0.2965  0.6631  1
  S  S6  4  0.0000  0.3171  0.3827  1
  S  S7  4  0.0000  0.3468  0.0078  1
  S  S8  4  0.0000  0.4991  0.2814  1
]