data_[Tm12Ge4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [10.5486]
_cell_length_b [13.1612]
_cell_length_c [6.5272]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3GeS6]
_chemical_formula_sum '[Tm12 Ge4 S24]'
_cell_volume [906.1769]
_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
[
  Tm  Tm0  8  0.1857  0.0989  0.0201  1.0
  Tm  Tm1  4  0.0000  0.4028  0.1032  1.0
  Ge  Ge2  4  0.0000  0.2009  0.4792  1.0
  S  S3  8  0.1622  0.4699  0.8129  1.0
  S  S4  8  0.1702  0.2692  0.2922  1.0
  S  S5  4  0.0000  0.0356  0.3221  1.0
  S  S6  4  0.0000  0.2179  0.8598  1.0
]