data_KZr2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   5.76
_cell_angle_alpha   131.79
_cell_angle_beta   131.79
_cell_angle_gamma   70.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KZr2Pb
_chemical_formula_sum   'K1 Zr2 Pb1'
_cell_volume   104.03
_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  Zr2  1  0.0  0.35  0.35  1.0
  Zr  Zr3  1  0.35  0.0  0.35  1.0
  Pb  Pb1  1  0.0  0.0  0.7  1.0

data_KZr2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   125.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KZr2Pb
_chemical_formula_sum   'K2 Zr4 Pb2'
_cell_volume   208.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  4  0.32  0.32  1.0  1.0
  Pb  Pb2  2  0.0  0.0  0.7  1.0

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