data_[Tm12C6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.2709]
_cell_length_b [10.8538]
_cell_length_c [6.5747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6134]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6C3S2]
_chemical_formula_sum '[Tm12 C6 S4]'
_cell_volume [424.0840]
_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  8  0.2345  0.1685  0.2097  1
  Tm  Tm1  4  0.2392  0.5000  0.2061  1
  C  C2  4  0.0000  0.3317  0.0000  1
  C  C3  2  0.0000  0.0000  0.0000  1
  S  S4  4  0.0000  0.1662  0.5000  1
]