data_[Sc6Al6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.6235]
_cell_length_b [3.6235]
_cell_length_c [30.3511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [ScAlP]
_chemical_formula_sum '[Sc6 Al6 P6]'
_cell_volume [345.1068]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.7343  1
  Sc  Sc1  3  0.0000  0.0000  0.9673  1
  Al  Al2  3  0.0000  0.0000  0.1385  1
  Al  Al3  3  0.0000  0.0000  0.8680  1
  P  P4  3  0.0000  0.0000  0.3516  1
  P  P5  3  0.0000  0.0000  0.5775  1
]