data_[Ba8Tm4In4S20]
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
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1291]
_cell_length_b [18.2947]
_cell_length_c [13.0126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmInS5]
_chemical_formula_sum '[Ba8 Tm4 In4 S20]'
_cell_volume [982.9730]
_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  0.1168  0.6825  1.0
  Ba  Ba1  4  0.0000  0.1335  0.3139  1.0
  Tm  Tm2  4  0.0000  0.2124  0.0211  1.0
  In  In3  4  0.0000  0.4464  0.4427  1.0
  S  S4  4  0.0000  0.0541  0.0527  1.0
  S  S5  4  0.0000  0.2897  0.6553  1.0
  S  S6  4  0.0000  0.3127  0.3784  1.0
  S  S7  4  0.0000  0.3539  0.0024  1.0
  S  S8  4  0.0000  0.4964  0.7751  1.0
]