data_[Ba8Tm4Ge4S20]
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
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2867]
_cell_length_b [17.9571]
_cell_length_c [12.7083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2TmGeS5]
_chemical_formula_sum '[Ba8 Tm4 Ge4 S20]'
_cell_volume [978.2449]
_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  0.1204  0.6861  1
  Ba  Ba1  4  0.0000  0.1277  0.3263  1
  Tm  Tm2  4  0.0000  0.2042  0.0267  1
  Ge  Ge3  4  0.0000  0.4434  0.4393  1
  S  S4  4  0.0000  0.0457  0.0183  1
  S  S5  4  0.0000  0.2987  0.6601  1
  S  S6  4  0.0000  0.3169  0.3806  1
  S  S7  4  0.0000  0.3477  0.0080  1
  S  S8  4  0.0000  0.4992  0.2786  1
]