data_[Tm16Ge10Se2]
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 [I-4]
_cell_length_a [8.6701]
_cell_length_b [8.6701]
_cell_length_c [8.7060]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Tm8Ge5Se]
_chemical_formula_sum '[Tm16 Ge10 Se2]'
_cell_volume [654.4386]
_cell_formula_units_Z [2]
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  0.0677  0.8193  0.8064  1
  Tm  Tm1  8  0.0704  0.6852  0.4365  1
  Ge  Ge2  8  0.1275  0.7502  0.1217  1
  Ge  Ge3  2  0.0000  0.0000  0.5000  1
  Se  Se4  2  0.0000  0.5000  0.7500  1
]