data_KTaPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.96
_cell_length_b   10.96
_cell_length_c   10.96
_cell_angle_alpha   17.79
_cell_angle_beta   17.79
_cell_angle_gamma   17.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaPb2
_chemical_formula_sum   'K1 Ta1 Pb2'
_cell_volume   107.22
_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
  Ta  Ta3  1  0.0  0.0  0.17  1.0
  Pb  Pb1  1  0.0  0.0  0.59  1.0
  Pb  Pb2  1  0.0  0.0  0.76  1.0

data_KTaPb2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.87
_cell_length_b   3.39
_cell_length_c   10.96
_cell_angle_alpha   90.0
_cell_angle_beta   100.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KTaPb2
_chemical_formula_sum   'K2 Ta2 Pb4'
_cell_volume   214.45
_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
  Ta  Ta1  2  0.0  0.0  0.83  1.0
  Pb  Pb2  2  0.0  0.0  0.24  1.0
  Pb  Pb3  2  0.0  0.0  0.41  1.0

K Ta Pb Pb
K Ta Pb Pb 0 1 o o o 2 3 o o o 