data_[Tm6U2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9523]
_cell_length_b [3.8862]
_cell_length_c [11.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6183]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Tm3US6]
_chemical_formula_sum '[Tm6 U2 S12]'
_cell_volume [450.3942]
_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  0.1596  0.2500  0.0836  1
  Tm  Tm1  2  0.3208  0.7500  0.4987  1
  Tm  Tm2  2  0.4344  0.2500  0.8336  1
  U  U3  2  0.0474  0.2500  0.6931  1
  S  S4  2  0.0820  0.7500  0.9029  1
  S  S5  2  0.1152  0.2500  0.4630  1
  S  S6  2  0.1938  0.7500  0.2508  1
  S  S7  2  0.2584  0.7500  0.7254  1
  S  S8  2  0.3957  0.2500  0.0624  1
  S  S9  2  0.4788  0.2500  0.6140  1
]