data_[Tm44Ge40]
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
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [10.7867]
_cell_length_b [10.7867]
_cell_length_c [16.1234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Tm11Ge10]
_chemical_formula_sum '[Tm44 Ge40]'
_cell_volume [1876.0062]
_cell_formula_units_Z [4]
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  0.0000  0.2518  0.1895  1
  Tm  Tm1  16  0.0000  0.3256  0.3978  1
  Tm  Tm2  8  0.1773  0.1773  0.0000  1
  Tm  Tm3  4  0.0000  0.0000  0.3391  1
  Ge  Ge4  16  0.2088  0.2088  0.3195  1
  Ge  Ge5  8  0.0000  0.3585  0.0000  1
  Ge  Ge6  8  0.1213  0.1213  0.5000  1
  Ge  Ge7  4  0.0000  0.0000  0.1130  1
  Ge  Ge8  4  0.0000  0.5000  0.2500  1
]