data_ScNbSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.66
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbSi2
_chemical_formula_sum   'Sc1 Nb1 Si2'
_cell_volume   67.25
_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  Sc1  1  0.0  0.0  0.0  1.0
  Nb  Nb0  1  0.0  0.0  0.99  1.0
  Si  Si2  1  0.54  0.83  0.71  1.0
  Si  Si3  1  0.54  0.83  0.26  1.0

data_ScNbSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.66
_cell_length_c   5.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbSi2
_chemical_formula_sum   'Sc1 Nb1 Si2'
_cell_volume   67.25
_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  0.0  0.0  1.0
  Nb  Nb1  1  0.0  0.0  0.99  1.0
  Si  Si2  1  0.54  0.83  0.26  1.0
  Si  Si3  1  0.54  0.83  0.71  1.0

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