data_[Tm12Ge4P6S2]
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
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.4342]
_cell_length_b [3.9088]
_cell_length_c [8.0846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6Ge2P3S]
_chemical_formula_sum '[Tm12 Ge4 P6 S2]'
_cell_volume [535.3924]
_cell_formula_units_Z [2]
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  4  0.0009  0.0000  0.7460  1.0
  Tm  Tm1  4  0.1637  0.5000  0.5917  1.0
  Tm  Tm2  4  0.1670  0.5000  0.0756  1.0
  Ge  Ge3  4  0.1666  0.0000  0.3327  1.0
  P  P4  4  0.1643  0.0000  0.8353  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]