data_[Tm12Sb4S24]
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 [Cmc2_1]
_cell_length_a [10.4734]
_cell_length_b [13.2273]
_cell_length_c [6.7411]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3SbS6]
_chemical_formula_sum '[Tm12 Sb4 S24]'
_cell_volume [933.8750]
_cell_formula_units_Z [4]
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  0.1859  0.1013  0.0193  1.0
  Tm  Tm1  4  0.0000  0.4051  0.1110  1.0
  Sb  Sb2  4  0.0000  0.1787  0.4996  1.0
  S  S3  8  0.1656  0.4697  0.8199  1.0
  S  S4  8  0.1690  0.2687  0.2976  1.0
  S  S5  4  0.0000  0.0113  0.2463  1.0
  S  S6  4  0.0000  0.2304  0.8841  1.0
]