data_[Y2Tm6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9272]
_cell_length_b [3.9077]
_cell_length_c [11.1887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Y(TmS2)3]
_chemical_formula_sum '[Y2 Tm6 S12]'
_cell_volume [452.1743]
_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
[
  Y  Y0  2  0.0450  0.2500  0.6918  1
  Tm  Tm1  2  0.1607  0.2500  0.0846  1
  Tm  Tm2  2  0.3181  0.7500  0.4976  1
  Tm  Tm3  2  0.4349  0.2500  0.8321  1
  S  S4  2  0.0819  0.7500  0.9035  1
  S  S5  2  0.1131  0.2500  0.4634  1
  S  S6  2  0.1934  0.7500  0.2494  1
  S  S7  2  0.2576  0.7500  0.7247  1
  S  S8  2  0.3969  0.2500  0.0621  1
  S  S9  2  0.4774  0.2500  0.6127  1
]