data_[Tm3S3Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [6.9504]
_cell_length_b [18.5430]
_cell_length_c [7.0431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3757]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TmSBr]
_chemical_formula_sum '[Tm3 S3 Br3]'
_cell_volume [883.0968]
_cell_formula_units_Z [3]
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  1  0.3459  0.5000  0.8713  1
  Tm  Tm1  1  0.8136  0.5000  0.2754  1
  Tm  Tm2  1  0.8199  0.5000  0.8154  1
  S  S3  2  0.6288  0.4097  0.0067  1
  S  S4  1  0.1165  0.5000  0.1110  1
  Br  Br5  2  0.0244  0.4051  0.6061  1
  Br  Br6  1  0.5027  0.5000  0.4960  1
]