data_[Tm24Ge8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.4973]
_cell_length_b [10.8444]
_cell_length_c [7.1373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1937]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tm3GeSe]
_chemical_formula_sum '[Tm24 Ge8 Se8]'
_cell_volume [1044.4604]
_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  8  0.1041  0.4427  0.0820  1
  Tm  Tm1  8  0.1090  0.2380  0.4375  1
  Tm  Tm2  8  0.1215  0.1162  0.9325  1
  Ge  Ge3  4  0.0000  0.0560  0.2500  1
  Ge  Ge4  4  0.0000  0.3339  0.7500  1
  Se  Se5  8  0.2468  0.0750  0.6099  1
]