data_[Tm12Bi4S8]
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 [Imma]
_cell_length_a [7.1122]
_cell_length_b [10.9427]
_cell_length_c [8.1855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [Tm3BiS2]
_chemical_formula_sum '[Tm12 Bi4 S8]'
_cell_volume [637.0486]
_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  0.2296  0.0000  0.5000  1
  Tm  Tm1  4  0.2500  0.2500  0.7500  1
  Bi  Bi2  4  0.0000  0.2500  0.4008  1
  S  S3  8  0.0000  0.0640  0.7887  1
]