data_[Ba3Tm12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8291]
_cell_length_b [7.8291]
_cell_length_c [22.5950]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba(TmS2)4]
_chemical_formula_sum '[Ba3 Tm12 S24]'
_cell_volume [1199.4147]
_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
[
  Ba  Ba0  3  -0.0000  -0.0000  0.5000  1
  Tm  Tm1  9  0.0000  0.5000  0.0000  1
  Tm  Tm2  3  0.0000  0.0000  0.0000  1
  S  S3  18  0.0011  0.5006  0.2680  1
  S  S4  6  0.0000  0.0000  0.2696  1
]