data_ScNbBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   5.96
_cell_angle_alpha   142.67
_cell_angle_beta   131.37
_cell_angle_gamma   62.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbBi2
_chemical_formula_sum   'Sc1 Nb1 Bi2'
_cell_volume   95.03
_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  Sc3  1  0.0  0.0  0.6  1.0
  Nb  Nb2  1  0.0  0.45  0.0  1.0
  Bi  Bi0  1  0.91  0.0  0.1  1.0
  Bi  Bi1  1  0.0  0.0  0.46  1.0

data_ScNbBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.81
_cell_length_b   4.9
_cell_length_c   5.96
_cell_angle_alpha   114.32
_cell_angle_beta   108.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbBi2
_chemical_formula_sum   'Sc1 Nb1 Bi2'
_cell_volume   95.03
_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  0.4  0.4  0.4  1.0
  Nb  Nb1  1  1.0  0.45  0.45  1.0
  Bi  Bi2  1  0.54  0.54  0.54  1.0
  Bi  Bi3  1  0.81  0.9  0.81  1.0

Sc Nb Bi Bi
Sc Nb Bi Bi 0 3 o o o 0 1 o o + 1 3 o + o 1 3 o o - 2 3 + o o 