data_[Sc2P6]
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 [P-1]
_cell_length_a [5.1861]
_cell_length_b [5.2415]
_cell_length_c [5.2538]
_cell_angle_alpha [81.9897]
_cell_angle_beta [70.9413]
_cell_angle_gamma [78.9312]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [ScP3]
_chemical_formula_sum '[Sc2 P6]'
_cell_volume [132.0198]
_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  2  0.3743  0.2976  0.3790  1
  P  P1  2  0.1799  0.8293  0.4145  1
  P  P2  2  0.2265  0.4175  0.9219  1
  P  P3  2  0.2293  0.9920  0.9869  1
]