data_[K1Sc2Pb1]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.4493]
_cell_length_b [4.3469]
_cell_length_c [8.5329]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [KSc2Pb]
_chemical_formula_sum '[K1 Sc2 Pb1]'
_cell_volume [127.9407]
_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  0.5000  0.5250  1
  Sc  Sc1  1  0.0000  0.5000  0.9827  1
  Sc  Sc2  1  0.5000  0.0000  0.1748  1
  Pb  Pb3  1  0.5000  0.0000  0.8175  1
]