data_[Sc12Ge4Se2S6]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5478]
_cell_length_b [3.7833]
_cell_length_c [7.6314]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3208]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc6Ge2SeS3]
_chemical_formula_sum '[Sc12 Ge4 Se2 S6]'
_cell_volume [464.9110]
_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  0.0027  0.0000  0.2644  1.0
  Sc  Sc1  4  0.1653  0.5000  0.5862  1.0
  Sc  Sc2  4  0.1700  0.5000  0.0889  1.0
  Ge  Ge3  4  0.1674  0.0000  0.3350  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1643  0.0000  0.8363  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]