data_[Sc4Ge4Se12]
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
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7907]
_cell_length_b [20.0709]
_cell_length_c [6.8119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [ScGeSe3]
_chemical_formula_sum '[Sc4 Ge4 Se12]'
_cell_volume [518.2728]
_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
[
  Sc  Sc0  4  0.0000  0.1721  0.4903  1.0
  Ge  Ge1  4  0.0000  0.3503  0.4942  1.0
  Se  Se2  4  0.0000  0.0903  0.8168  1.0
  Se  Se3  4  0.0000  0.2505  0.1662  1.0
  Se  Se4  4  0.0000  0.4040  0.8266  1.0
]