data_Nb2RuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   144.24
_cell_angle_beta   131.32
_cell_angle_gamma   61.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RuPb
_chemical_formula_sum   'Nb2 Ru1 Pb1'
_cell_volume   72.68
_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  0.69  0.0  0.26  1.0
  Nb  Nb1  1  0.0  0.27  0.47  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.0  0.0  0.73  1.0

data_Nb2RuPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.38
_cell_length_b   4.54
_cell_length_c   5.51
_cell_angle_alpha   114.34
_cell_angle_beta   107.88
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2RuPb
_chemical_formula_sum   'Nb2 Ru1 Pb1'
_cell_volume   72.68
_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  0.26  0.57  1.0
  Nb  Nb1  1  0.73  0.2  0.2  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.73  0.73  1.0

Nb Nb Ru Pb
Nb Nb Ru Pb 0 1 + o o 0 3 + o o 1 2 o o o 2 3 o o - 