data_ScNbFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   146.28
_cell_angle_beta   132.21
_cell_angle_gamma   59.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbFe2
_chemical_formula_sum   'Sc1 Nb1 Fe2'
_cell_volume   59.76
_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  0.91  1.0
  Nb  Nb2  1  0.53  0.0  0.4  1.0
  Fe  Fe0  1  0.53  0.0  0.2  1.0
  Fe  Fe1  1  0.0  0.0  0.2  1.0

data_ScNbFe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.27
_cell_length_c   5.27
_cell_angle_alpha   113.9
_cell_angle_beta   106.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbFe2
_chemical_formula_sum   'Sc1 Nb1 Fe2'
_cell_volume   59.76
_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  0.91  0.91  1.0
  Nb  Nb1  1  0.0  0.4  0.88  1.0
  Fe  Fe2  1  0.0  0.2  0.67  1.0
  Fe  Fe3  1  0.0  0.2  0.2  1.0

Sc Nb Fe Fe