data_[Tm2Sb6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sb  2.0500  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4261]
_cell_length_b [3.8292]
_cell_length_c [11.8570]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.6773]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm(SbS2)3]
_chemical_formula_sum '[Tm2 Sb6 S12]'
_cell_volume [508.0340]
_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  2  0.3160  0.2500  0.9726  1.0
  Sb  Sb1  2  0.0905  0.7500  0.1561  1.0
  Sb  Sb2  2  0.1641  0.2500  0.5850  1.0
  Sb  Sb3  2  0.4744  0.7500  0.7154  1.0
  S  S4  2  0.1196  0.7500  0.4405  1.0
  S  S5  2  0.1252  0.7500  0.9564  1.0
  S  S6  2  0.2413  0.2500  0.1971  1.0
  S  S7  2  0.2884  0.7500  0.7936  1.0
  S  S8  2  0.3817  0.2500  0.5646  1.0
  S  S9  2  0.4610  0.7500  0.1015  1.0
]