data_Sc5Fe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84
_cell_length_b   5.84
_cell_length_c   4.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Fe3
_chemical_formula_sum   'Sc5 Fe3'
_cell_volume   141.41
_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  0.0  1.0
  Sc  Sc4  1  0.79  0.69  0.0  1.0
  Sc  Sc5  1  0.79  0.31  0.0  1.0
  Sc  Sc6  1  0.04  0.0  0.14  1.0
  Sc  Sc7  1  0.11  0.0  0.14  1.0
  Fe  Fe0  1  0.58  0.0  0.0  1.0
  Fe  Fe1  1  0.58  0.36  0.14  1.0
  Fe  Fe2  1  0.58  0.64  0.14  1.0

data_Sc5Fe3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   5.84
_cell_length_c   5.84
_cell_angle_alpha   104.57
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Fe3
_chemical_formula_sum   'Sc5 Fe3'
_cell_volume   141.41
_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  0.0  0.79  0.69  1.0
  Sc  Sc2  1  0.0  0.79  0.31  1.0
  Sc  Sc3  1  0.14  0.04  0.0  1.0
  Sc  Sc4  1  0.14  0.11  0.0  1.0
  Fe  Fe5  1  0.0  0.58  0.0  1.0
  Fe  Fe6  1  0.14  0.58  0.36  1.0
  Fe  Fe7  1  0.14  0.58  0.64  1.0

Sc Sc Sc Sc Sc Fe Fe Fe