data_TaV2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78
_cell_length_b   8.78
_cell_length_c   8.78
_cell_angle_alpha   20.53
_cell_angle_beta   20.53
_cell_angle_gamma   20.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaV2Pb
_chemical_formula_sum   'Ta1 V2 Pb1'
_cell_volume   72.97
_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  0.0  0.0  0.0  1.0
  V  V2  1  0.0  0.0  0.15  1.0
  V  V3  1  0.0  0.0  0.64  1.0
  Pb  Pb0  1  0.0  0.0  0.89  1.0

data_TaV2Pb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.42
_cell_length_b   3.13
_cell_length_c   8.78
_cell_angle_alpha   90.0
_cell_angle_beta   101.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaV2Pb
_chemical_formula_sum   'Ta2 V4 Pb2'
_cell_volume   145.94
_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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  V  V1  2  0.0  0.0  0.36  1.0
  V  V2  2  0.0  0.0  0.85  1.0
  Pb  Pb3  2  0.0  0.0  0.11  1.0

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