data_[Sc4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7595]
_cell_length_b [3.8734]
_cell_length_c [9.8096]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.5737]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sc2Se3]
_chemical_formula_sum '[Sc4 Se6]'
_cell_volume [250.6795]
_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  2  0.1333  0.2500  0.6466  1.0
  Sc  Sc1  2  0.2690  0.2500  0.0176  1.0
  Se  Se2  2  0.0432  0.7500  0.8443  1.0
  Se  Se3  2  0.2413  0.7500  0.4997  1.0
  Se  Se4  2  0.4834  0.7500  0.1676  1.0
]