data_[Sc20P8Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [13.4539]
_cell_length_b [7.0804]
_cell_length_c [7.0838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Sc5(PSe)2]
_chemical_formula_sum '[Sc20 P8 Se8]'
_cell_volume [674.7998]
_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  16  0.1290  0.1573  0.6573  1
  Sc  Sc1  4  0.0000  0.0000  0.0000  1
  P  P2  8  0.0000  0.1452  0.3575  1
  Se  Se3  8  0.2011  0.0000  0.0000  1
]