data_Sc2TaFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.38
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   104.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaFe
_chemical_formula_sum   'Sc2 Ta1 Fe1'
_cell_volume   72.04
_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  0.89  0.19  0.26  1.0
  Sc  Sc2  1  0.74  0.19  0.13  1.0
  Ta  Ta3  1  0.29  0.0  0.7  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0

data_Sc2TaFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   4.38
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   104.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TaFe
_chemical_formula_sum   'Sc2 Ta1 Fe1'
_cell_volume   72.04
_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  0.74  0.19  0.13  1.0
  Sc  Sc1  1  0.89  0.19  0.26  1.0
  Ta  Ta2  1  0.29  0.0  0.7  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0

Sc Sc Ta Fe
Sc Sc Ta Fe 0 1 o o o 0 2 + o o 0 3 + o o 1 2 o o - 1 3 + o o 2 3 o o + 2 3 + o + 