data_[Sc8As2Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [8.5984]
_cell_length_b [8.5984]
_cell_length_c [5.4979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [Sc4AsSe4]
_chemical_formula_sum '[Sc8 As2 Se8]'
_cell_volume [406.4785]
_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  8  0.0969  0.7103  0.0000  1
  As  As1  2  0.0000  0.0000  0.0000  1
  Se  Se2  8  0.0982  0.6994  0.5000  1
]