data_[Sc12P8]
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
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.1633]
_cell_length_b [3.7239]
_cell_length_c [10.0685]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sc3P2]
_chemical_formula_sum '[Sc12 P8]'
_cell_volume [381.0624]
_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  4  0.0473  0.2500  0.1323  1.0
  Sc  Sc1  4  0.1250  0.7500  0.5630  1.0
  Sc  Sc2  4  0.2229  0.2500  0.8011  1.0
  P  P3  4  0.0109  0.7500  0.3191  1.0
  P  P4  4  0.1861  0.7500  0.9972  1.0
]