data_[Tm12Ge2P6S4]
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 [17.1817]
_cell_length_b [3.9317]
_cell_length_c [7.9215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.2070]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6GeP3S2]
_chemical_formula_sum '[Tm12 Ge2 P6 S4]'
_cell_volume [520.9762]
_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  0.0008  0.0000  0.7461  1.0
  Tm  Tm1  4  0.1648  0.5000  0.5892  1.0
  Tm  Tm2  4  0.1678  0.5000  0.0785  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1682  0.0000  0.8317  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1689  0.0000  0.3385  1.0
]