data_Sc2NbPb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.52
_cell_angle_alpha   101.5
_cell_angle_beta   101.5
_cell_angle_gamma   35.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbPb
_chemical_formula_sum   'Sc2 Nb1 Pb1'
_cell_volume   88.01
_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
  Sc  Sc2  1  0.27  0.0  0.33  1.0
  Sc  Sc3  1  0.67  0.0  0.07  1.0
  Nb  Nb0  1  0.0  0.0  0.0  1.0
  Pb  Pb1  1  0.47  0.0  0.7  1.0

data_Sc2NbPb
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   5.3
_cell_length_c   5.52
_cell_angle_alpha   101.5
_cell_angle_beta   90.0
_cell_angle_gamma   107.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2NbPb
_chemical_formula_sum   'Sc2 Nb1 Pb1'
_cell_volume   88.01
_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
  Sc  Sc0  1  0.0  0.33  0.93  1.0
  Sc  Sc1  1  0.0  0.73  0.67  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Pb  Pb3  1  0.0  0.53  0.3  1.0

Sc Sc Nb Pb