data_NbRePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   4.61
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   97.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRePb2
_chemical_formula_sum   'Nb1 Re1 Pb2'
_cell_volume   84.12
_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  0.0  0.0  0.0  1.0
  Re  Re3  1  0.26  0.0  0.79  1.0
  Pb  Pb1  1  0.15  0.3  0.43  1.0
  Pb  Pb2  1  0.36  0.3  0.15  1.0

data_NbRePb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.61
_cell_length_c   5.63
_cell_angle_alpha   90.0
_cell_angle_beta   97.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRePb2
_chemical_formula_sum   'Nb1 Re1 Pb2'
_cell_volume   84.12
_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  0.0  0.0  0.0  1.0
  Re  Re1  1  0.26  0.0  0.79  1.0
  Pb  Pb2  1  0.15  0.3  0.43  1.0
  Pb  Pb3  1  0.36  0.3  0.15  1.0

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