data_[Sc12Ge2Sb4Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3599]
_cell_length_b [3.9772]
_cell_length_c [8.0191]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3595]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6GeSb2Se3]
_chemical_formula_sum '[Sc12 Ge2 Sb4 Se6]'
_cell_volume [538.6909]
_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  0.0024  0.0000  0.7662  1.0
  Sc  Sc1  4  0.1594  0.5000  0.0712  1.0
  Sc  Sc2  4  0.1613  0.5000  0.5923  1.0
  Ge  Ge3  2  0.0000  0.5000  0.0000  1.0
  Sb  Sb4  4  0.1677  0.0000  0.3355  1.0
  Se  Se5  4  0.1682  0.0000  0.8356  1.0
  Se  Se6  2  0.0000  0.5000  0.5000  1.0
]