data_NbRuPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22
_cell_length_b   6.22
_cell_length_c   6.22
_cell_angle_alpha   150.45
_cell_angle_beta   150.45
_cell_angle_gamma   42.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbRuPb
_chemical_formula_sum   'Nb1 Ru1 Pb1'
_cell_volume   58.31
_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  0.3  1.0
  Ru  Ru2  1  0.0  0.0  0.49  1.0
  Pb  Pb1  1  0.0  0.0  0.8  1.0

data_NbRuPb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   6.22
_cell_angle_alpha   90.0
_cell_angle_beta   111.14
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbRuPb
_chemical_formula_sum   'Nb2 Ru2 Pb2'
_cell_volume   116.62
_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  2  0.0  0.0  0.7  1.0
  Ru  Ru1  2  0.0  0.0  0.51  1.0
  Pb  Pb2  2  0.0  0.0  0.2  1.0

Nb Ru Pb
Nb Ru Pb 0 1 o o o 1 2 o o o 