data_[Sc20As12]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.6802]
_cell_length_b [8.1461]
_cell_length_c [7.2176]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc5As3]
_chemical_formula_sum '[Sc20 As12]'
_cell_volume [627.9484]
_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  0.0704  0.0528  0.3086  1
  Sc  Sc1  4  0.0033  0.2500  0.9703  1
  Sc  Sc2  4  0.2073  0.7500  0.6508  1
  Sc  Sc3  4  0.2234  0.2500  0.6667  1
  As  As4  8  0.1725  0.5094  0.9351  1
  As  As5  4  0.0187  0.7500  0.4159  1
]