data_TaVPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   4.69
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   104.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVPb2
_chemical_formula_sum   'Ta1 V1 Pb2'
_cell_volume   85.83
_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  0.63  0.34  0.9  1.0
  V  V3  1  0.27  0.0  0.18  1.0
  Pb  Pb0  1  0.56  0.34  0.44  1.0
  Pb  Pb1  1  0.43  0.0  0.63  1.0

data_TaVPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.69
_cell_length_c   5.84
_cell_angle_alpha   90.0
_cell_angle_beta   104.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaVPb2
_chemical_formula_sum   'Ta1 V1 Pb2'
_cell_volume   85.83
_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  0.63  0.34  0.9  1.0
  V  V1  1  0.27  0.0  0.18  1.0
  Pb  Pb2  1  0.43  0.0  0.63  1.0
  Pb  Pb3  1  0.56  0.34  0.44  1.0

Ta V Pb Pb
Ta V Pb Pb 0 3 o o o 0 1 o o + 0 1 + o + 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 