data_[Pr1Y1Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [6.8603]
_cell_length_b [6.8603]
_cell_length_c [5.3368]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [PrYSc6]
_chemical_formula_sum '[Pr1 Y1 Sc6]'
_cell_volume [217.5216]
_cell_formula_units_Z [1]
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
[
  Pr  Pr0  1  0.3333  0.6667  0.5000  1.0
  Y  Y1  1  0.0000  0.0000  0.0000  1.0
  Sc  Sc2  3  0.3432  0.1716  0.5000  1.0
  Sc  Sc3  3  0.5061  0.0121  0.0000  1.0
]