data_[Tm24As3P9S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  As  2.1800  1.1500  0.6600
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.8385]
_cell_length_b [7.8385]
_cell_length_c [19.1301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Tm8AsP3S4]
_chemical_formula_sum '[Tm24 As3 P9 S12]'
_cell_volume [1017.9299]
_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  0.0054  0.5027  0.2517  1.0
  Tm  Tm1  6  0.0000  0.0000  0.2530  1.0
  As  As2  3  0.0000  0.0000  0.0000  1.0
  P  P3  9  0.0000  0.5000  0.0000  1.0
  S  S4  9  0.0000  0.5000  0.5000  1.0
  S  S5  3  -0.0000  -0.0000  0.5000  1.0
]