data_[Ge12Sb12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.4855]
_cell_length_b [4.1985]
_cell_length_c [10.2796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.8031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [GeSb]
_chemical_formula_sum '[Ge12 Sb12]'
_cell_volume [701.1083]
_cell_formula_units_Z [12]
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
[
  Ge  Ge0  4  0.0648  0.0000  0.5830  1.0
  Ge  Ge1  4  0.1269  0.5000  0.9192  1.0
  Ge  Ge2  4  0.2405  0.5000  0.7869  1.0
  Sb  Sb3  4  0.0284  0.0000  0.8331  1.0
  Sb  Sb4  4  0.1546  0.5000  0.1860  1.0
  Sb  Sb5  4  0.1600  0.5000  0.5365  1.0
]