data_Ta2BPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.13
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BPb
_chemical_formula_sum   'Ta2 B1 Pb1'
_cell_volume   70.26
_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  Ta2  1  0.5  0.56  0.21  1.0
  Ta  Ta3  1  0.16  0.56  0.28  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.33  0.0  0.74  1.0

data_Ta2BPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.13
_cell_length_c   7.61
_cell_angle_alpha   90.0
_cell_angle_beta   100.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2BPb
_chemical_formula_sum   'Ta2 B1 Pb1'
_cell_volume   70.26
_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  0.16  0.56  0.28  1.0
  Ta  Ta1  1  0.5  0.56  0.21  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.33  0.0  0.74  1.0

Ta Ta B Pb
Ta Ta B Pb 0 1 o o o 0 2 + + o 0 2 + o o 0 2 o + o 0 2 o o o 1 2 o + o 1 2 o o o 2 3 - o - 2 3 o o - 2 2 + o o 