data_[Tm16In8S32]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Fd-3m]
_cell_length_a [11.3012]
_cell_length_b [11.3012]
_cell_length_c [11.3012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Tm2InS4]
_chemical_formula_sum '[Tm16 In8 S32]'
_cell_volume [1443.3536]
_cell_formula_units_Z [8]
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  16  0.1250  0.1250  0.1250  1.0
  In  In1  8  0.0000  0.0000  0.5000  1.0
  S  S2  32  0.1145  0.1145  0.8855  1.0
]