data_[K2Sc1Al1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.7805]
_cell_length_b [3.7805]
_cell_length_c [10.9020]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [K2ScAl]
_chemical_formula_sum '[K2 Sc1 Al1]'
_cell_volume [155.8156]
_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
[
  K  K0  1  0.0000  0.0000  0.9246  1
  K  K1  1  0.5000  0.5000  0.3048  1
  Sc  Sc2  1  0.0000  0.0000  0.5877  1
  Al  Al3  1  0.5000  0.5000  0.6829  1
]