data_NbSiPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   4.8
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   99.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiPb2
_chemical_formula_sum   'Nb1 Si1 Pb2'
_cell_volume   90.46
_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  0.51  0.0  0.93  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.94  0.4  0.4  1.0
  Pb  Pb2  1  0.3  0.4  0.46  1.0

data_NbSiPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   4.8
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   99.39
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbSiPb2
_chemical_formula_sum   'Nb1 Si1 Pb2'
_cell_volume   90.46
_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  0.51  0.0  0.93  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0
  Pb  Pb2  1  0.3  0.4  0.46  1.0
  Pb  Pb3  1  0.94  0.4  0.4  1.0

Nb Si Pb Pb
Nb Si Pb Pb 0 1 o o + 0 1 + o + 2 3 + o o 