data_Nb2RePb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   131.82
_cell_angle_beta   131.82
_cell_angle_gamma   70.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RePb
_chemical_formula_sum   'Nb2 Re1 Pb1'
_cell_volume   73.58
_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
  Nb  Nb0  1  0.09  0.0  0.1  1.0
  Nb  Nb1  1  0.0  0.09  0.1  1.0
  Re  Re3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.19  1.0

data_Nb2RePb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   125.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Nb2RePb
_chemical_formula_sum   'Nb4 Re2 Pb2'
_cell_volume   147.16
_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
  Nb  Nb0  4  0.45  0.45  1.0  1.0
  Re  Re1  2  0.0  0.0  0.0  1.0
  Pb  Pb2  2  0.31  0.5  0.81  1.0

Nb Nb Re Pb
Nb Nb Re Pb 0 2 o o o 0 3 o o o 1 2 o o o 1 3 o o o 2 3 o o o 