data_Ta2RePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.49
_cell_length_b   3.49
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2RePb
_chemical_formula_sum   'Ta2 Re1 Pb1'
_cell_volume   76.27
_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  0.75  0.75  0.21  1.0
  Ta  Ta3  1  0.0  0.0  0.38  1.0
  Re  Re1  1  0.0  0.0  0.92  1.0
  Pb  Pb0  1  0.75  0.75  0.12  1.0

data_Ta2RePb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2RePb
_chemical_formula_sum   'Ta4 Re2 Pb2'
_cell_volume   152.54
_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  0.38  1.0
  Ta  Ta1  2  0.25  0.5  0.21  1.0
  Re  Re2  2  0.0  0.0  0.92  1.0
  Pb  Pb3  2  0.25  0.5  0.12  1.0

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