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 [4.3050]
_cell_length_b [17.9333]
_cell_length_c [12.6796]
_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 [978.8964]
_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  1.0
  Ba  Ba1  4  0.0000  0.1276  0.3264  1.0
  Tm  Tm2  4  0.0000  0.2041  0.0267  1.0
  Ge  Ge3  4  0.0000  0.4435  0.4401  1.0
  S  S4  4  0.0000  0.0458  0.0169  1.0
  S  S5  4  0.0000  0.2988  0.6601  1.0
  S  S6  4  0.0000  0.3170  0.3806  1.0
  S  S7  4  0.0000  0.3477  0.0080  1.0
  S  S8  4  0.0000  0.4990  0.2790  1.0
]