data_[Sc8Sn4Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.9238]
_cell_length_b [12.9923]
_cell_length_c [13.6217]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Sc2SnSe4]
_chemical_formula_sum '[Sc8 Sn4 Se16]'
_cell_volume [694.4255]
_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  8  0.0000  0.1391  0.0617  1.0
  Sn  Sn1  4  0.0000  0.4078  0.2500  1.0
  Se  Se2  8  0.0000  0.2320  0.6140  1.0
  Se  Se3  4  0.0000  0.0621  0.2500  1.0
  Se  Se4  4  0.0000  0.5000  0.0000  1.0
]