data_Sr2ScFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.5
_cell_length_b   6.5
_cell_length_c   6.5
_cell_angle_alpha   147.13
_cell_angle_beta   125.83
_cell_angle_gamma   64.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScFe
_chemical_formula_sum   'Sr2 Sc1 Fe1'
_cell_volume   119.59
_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
  Sr  Sr2  1  0.0  0.96  0.37  1.0
  Sr  Sr3  1  0.0  0.0  0.33  1.0
  Sc  Sc1  1  0.0  0.0  0.39  1.0
  Fe  Fe0  1  0.0  0.96  0.37  1.0

data_Sr2ScFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   5.92
_cell_length_c   6.5
_cell_angle_alpha   117.08
_cell_angle_beta   106.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ScFe
_chemical_formula_sum   'Sr2 Sc1 Fe1'
_cell_volume   119.59
_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
  Sr  Sr0  1  0.63  0.59  0.59  1.0
  Sr  Sr1  1  0.67  0.67  0.67  1.0
  Sc  Sc2  1  0.61  0.61  0.61  1.0
  Fe  Fe3  1  0.63  0.59  0.59  1.0

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