data_Sc2FeNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   139.46
_cell_angle_beta   139.46
_cell_angle_gamma   58.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeNi
_chemical_formula_sum   'Sc2 Fe1 Ni1'
_cell_volume   62.49
_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  0.0  0.0  0.0  1.0
  Sc  Sc3  1  0.84  0.0  0.31  1.0
  Fe  Fe0  1  0.0  0.0  0.62  1.0
  Ni  Ni1  1  0.0  0.84  0.31  1.0

data_Sc2FeNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   5.3
_cell_angle_alpha   110.27
_cell_angle_beta   110.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2FeNi
_chemical_formula_sum   'Sc2 Fe1 Ni1'
_cell_volume   62.49
_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
  Sc  Sc1  1  0.69  0.0  0.53  1.0
  Fe  Fe2  1  0.38  0.0  0.38  1.0
  Ni  Ni3  1  0.53  0.84  0.53  1.0

Sc Sc Fe Ni