data_[Sc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.1237]
_cell_length_b [3.1273]
_cell_length_c [10.6504]
_cell_angle_alpha [90.2462]
_cell_angle_beta [97.1390]
_cell_angle_gamma [117.7668]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Sc]
_chemical_formula_sum '[Sc4]'
_cell_volume [91.1167]
_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  2  0.1694  0.4447  0.8696  1
  Sc  Sc1  2  0.3960  0.1892  0.3709  1
]