data_[Sc4Cu8Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.6030]
_cell_length_b [3.8487]
_cell_length_c [6.9023]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6837]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCu2Se3]
_chemical_formula_sum '[Sc4 Cu8 Se12]'
_cell_volume [517.2107]
_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  0.1524  0.0000  0.5357  1.0
  Cu  Cu1  4  0.0441  0.5000  0.6666  1.0
  Cu  Cu2  4  0.2084  0.0000  0.9303  1.0
  Se  Se3  4  0.0820  0.5000  0.3390  1.0
  Se  Se4  4  0.0855  0.0000  0.8567  1.0
  Se  Se5  4  0.2467  0.5000  0.7245  1.0
]