data_KZrPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44
_cell_length_b   6.44
_cell_length_c   6.44
_cell_angle_alpha   138.64
_cell_angle_beta   138.64
_cell_angle_gamma   59.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrPb2
_chemical_formula_sum   'K1 Zr1 Pb2'
_cell_volume   115.43
_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  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.0  0.27  0.79  1.0
  Pb  Pb1  1  0.27  0.0  0.79  1.0
  Pb  Pb2  1  0.0  0.0  0.58  1.0

data_KZrPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   6.44
_cell_angle_alpha   110.68
_cell_angle_beta   110.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZrPb2
_chemical_formula_sum   'K1 Zr1 Pb2'
_cell_volume   115.43
_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  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.52  0.79  0.52  1.0
  Pb  Pb2  1  0.58  0.58  0.58  1.0
  Pb  Pb3  1  0.79  0.52  0.52  1.0

K Zr Pb Pb
K Zr Pb Pb 0 1 o o - 0 3 o o - 0 2 o o - 1 3 o o o 2 3 o o o 