data_[K6Sc6Pb6]
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 [R3m]
_cell_length_a [5.0322]
_cell_length_b [5.0322]
_cell_length_c [30.4344]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [KScPb]
_chemical_formula_sum '[K6 Sc6 Pb6]'
_cell_volume [667.4345]
_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
[
  K  K0  3  0.0000  0.0000  0.4743  1
  K  K1  3  0.0000  0.0000  0.9020  1
  Sc  Sc2  3  0.0000  0.0000  0.0429  1
  Sc  Sc3  3  0.0000  0.0000  0.6531  1
  Pb  Pb4  3  0.0000  0.0000  0.3141  1
  Pb  Pb5  3  0.0000  0.0000  0.7474  1
]