data_Ta5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.7
_cell_length_b   5.7
_cell_length_c   4.61
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Pb
_chemical_formula_sum   'Ta5 Pb1'
_cell_volume   129.47
_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
  Ta  Ta1  1  0.85  0.64  0.0  1.0
  Ta  Ta2  1  0.0  0.29  0.0  1.0
  Ta  Ta3  1  0.58  0.47  0.3  1.0
  Ta  Ta4  1  0.42  0.47  0.3  1.0
  Ta  Ta5  1  0.85  0.0  0.3  1.0
  Pb  Pb0  1  0.0  0.0  0.0  1.0

data_Ta5Pb
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.61
_cell_length_b   5.7
_cell_length_c   5.7
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Pb
_chemical_formula_sum   'Ta5 Pb1'
_cell_volume   129.47
_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
  Ta  Ta0  1  0.0  0.0  0.29  1.0
  Ta  Ta1  1  0.0  0.85  0.64  1.0
  Ta  Ta2  1  0.3  0.42  0.47  1.0
  Ta  Ta3  1  0.3  0.58  0.47  1.0
  Ta  Ta4  1  0.3  0.85  0.0  1.0
  Pb  Pb5  1  0.0  0.0  0.0  1.0

Ta Ta Ta Ta Ta Pb
Ta Ta Ta Ta Ta Pb 0 2 o o o 0 5 + + o 1 5 o o o 2 3 o o o 4 5 + o o 