data_[Tm12B4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.4667]
_cell_length_b [12.9006]
_cell_length_c [6.1921]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tm3BS6]
_chemical_formula_sum '[Tm12 B4 S24]'
_cell_volume [836.0985]
_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  0.1826  0.1015  0.4859  1.0
  Tm  Tm1  4  0.0000  0.4002  0.3875  1.0
  B  B2  4  0.0000  0.1964  0.0345  1.0
  S  S3  8  0.1498  0.2581  0.1728  1.0
  S  S4  8  0.1626  0.4688  0.6871  1.0
  S  S5  4  0.0000  0.0540  0.1515  1.0
  S  S6  4  0.0000  0.2080  0.7203  1.0
]