data_[Tm24P3C9S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  P  2.1900  1.0000  0.5500
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.4518]
_cell_length_b [7.4518]
_cell_length_c [18.7937]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm8PC3S4]
_chemical_formula_sum '[Tm24 P3 C9 S12]'
_cell_volume [903.7870]
_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  18  0.0174  0.5087  0.2605  1
  Tm  Tm1  6  0.0000  0.0000  0.2627  1
  P  P2  3  -0.0000  -0.0000  0.0000  1
  C  C3  9  0.0000  0.5000  0.0000  1
  S  S4  9  0.0000  0.5000  0.5000  1
  S  S5  3  -0.0000  -0.0000  0.5000  1
]