data_[Sc12Ge2Sb4Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  Sb  2.0500  1.4500  0.8300
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.0510]
_cell_length_b [4.1217]
_cell_length_c [8.3148]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5364]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6GeSb2Te3]
_chemical_formula_sum '[Sc12 Ge2 Sb4 Te6]'
_cell_volume [601.4408]
_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
[
  Sc  Sc0  4  0.0007  0.0000  0.2220  1.0
  Sc  Sc1  4  0.1534  0.5000  0.0808  1.0
  Sc  Sc2  4  0.1670  0.5000  0.5757  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.1667  0.0000  0.3318  1.0
  Te  Te5  4  0.1699  0.0000  0.8343  1.0
  Te  Te6  2  0.0000  0.5000  0.5000  1.0
]