data_[Tm12Bi4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.4828]
_cell_length_b [13.2850]
_cell_length_c [6.7914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3BiS6]
_chemical_formula_sum '[Tm12 Bi4 S24]'
_cell_volume [945.8014]
_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  0.1876  0.1020  0.9789  1.0
  Tm  Tm1  4  0.0000  0.4056  0.8885  1.0
  Bi  Bi2  4  0.0000  0.1795  0.4963  1.0
  S  S3  8  0.1655  0.4690  0.1779  1.0
  S  S4  8  0.1736  0.2719  0.7113  1.0
  S  S5  4  0.0000  0.0096  0.7567  1.0
  S  S6  4  0.0000  0.2292  0.1077  1.0
]