data_[Sc4Cu4Sn4Se12]
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
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.5842]
_cell_length_b [3.9154]
_cell_length_c [8.0866]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.3989]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ScCuSnSe3]
_chemical_formula_sum '[Sc4 Cu4 Sn4 Se12]'
_cell_volume [543.7766]
_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  0.1622  0.0000  0.5821  1
  Cu  Cu1  4  0.0396  0.5000  0.7050  1
  Sn  Sn2  4  0.1291  0.0000  0.0709  1
  Se  Se3  4  0.1771  0.5000  0.3571  1
  Se  Se4  4  0.1791  0.5000  0.8185  1
  Se  Se5  2  0.0000  0.0000  0.5000  1
  Se  Se6  2  0.0000  0.5000  0.0000  1
]