data_ScInFe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInFe6
_chemical_formula_sum   'Sc4 In4 Fe24'
_cell_volume   440.72
_cell_formula_units_Z   4
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  Sc28  1  0.63  0.23  0.0  1.0
  Sc  Sc29  1  0.63  0.77  0.0  1.0
  Sc  Sc30  1  0.0  0.0  0.33  1.0
  Sc  Sc31  1  0.0  0.0  0.7  1.0
  In  In24  1  0.63  0.25  0.52  1.0
  In  In25  1  0.63  0.75  0.52  1.0
  In  In26  1  0.63  0.0  0.28  1.0
  In  In27  1  0.63  0.0  0.76  1.0
  Fe  Fe0  1  0.63  0.26  0.25  1.0
  Fe  Fe1  1  0.83  0.6  0.65  1.0
  Fe  Fe2  1  0.43  0.4  0.65  1.0
  Fe  Fe3  1  0.63  0.74  0.25  1.0
  Fe  Fe4  1  0.43  0.6  0.65  1.0
  Fe  Fe5  1  0.83  0.4  0.65  1.0
  Fe  Fe6  1  0.0  0.0  0.52  1.0
  Fe  Fe7  1  0.46  0.35  0.89  1.0
  Fe  Fe8  1  0.46  0.65  0.89  1.0
  Fe  Fe9  1  0.63  0.26  0.79  1.0
  Fe  Fe10  1  0.8  0.65  0.15  1.0
  Fe  Fe11  1  0.46  0.35  0.15  1.0
  Fe  Fe12  1  0.63  0.74  0.79  1.0
  Fe  Fe13  1  0.46  0.65  0.15  1.0
  Fe  Fe14  1  0.8  0.35  0.15  1.0
  Fe  Fe15  1  0.0  0.0  0.0  1.0
  Fe  Fe16  1  0.43  0.4  0.39  1.0
  Fe  Fe17  1  0.43  0.6  0.39  1.0
  Fe  Fe18  1  0.63  0.0  0.52  1.0
  Fe  Fe19  1  0.8  0.35  0.89  1.0
  Fe  Fe20  1  0.8  0.65  0.89  1.0
  Fe  Fe21  1  0.63  0.0  0.0  1.0
  Fe  Fe22  1  0.83  0.4  0.39  1.0
  Fe  Fe23  1  0.83  0.6  0.39  1.0

data_ScInFe6
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScInFe6
_chemical_formula_sum   'Sc4 In4 Fe24'
_cell_volume   440.72
_cell_formula_units_Z   4
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  0.33  1.0
  Sc  Sc1  1  0.0  0.0  0.7  1.0
  Sc  Sc2  1  0.63  0.77  -0.0  1.0
  Sc  Sc3  1  0.63  0.23  -0.0  1.0
  In  In4  1  0.63  0.75  0.52  1.0
  In  In5  1  0.63  0.0  0.28  1.0
  In  In6  1  0.63  0.0  0.76  1.0
  In  In7  1  0.63  0.25  0.52  1.0
  Fe  Fe8  1  0.0  0.0  0.0  1.0
  Fe  Fe9  1  0.0  0.0  0.52  1.0
  Fe  Fe10  1  0.43  0.4  0.39  1.0
  Fe  Fe11  1  0.43  0.4  0.65  1.0
  Fe  Fe12  1  0.43  0.6  0.39  1.0
  Fe  Fe13  1  0.43  0.6  0.65  1.0
  Fe  Fe14  1  0.46  0.35  0.15  1.0
  Fe  Fe15  1  0.46  0.35  0.89  1.0
  Fe  Fe16  1  0.46  0.65  0.15  1.0
  Fe  Fe17  1  0.46  0.65  0.89  1.0
  Fe  Fe18  1  0.63  0.74  0.25  1.0
  Fe  Fe19  1  0.63  0.74  0.79  1.0
  Fe  Fe20  1  0.63  0.0  0.0  1.0
  Fe  Fe21  1  0.63  0.0  0.52  1.0
  Fe  Fe22  1  0.63  0.26  0.25  1.0
  Fe  Fe23  1  0.63  0.26  0.79  1.0
  Fe  Fe24  1  0.8  0.65  0.15  1.0
  Fe  Fe25  1  0.8  0.65  0.89  1.0
  Fe  Fe26  1  0.8  0.35  0.15  1.0
  Fe  Fe27  1  0.8  0.35  0.89  1.0
  Fe  Fe28  1  0.83  0.6  0.39  1.0
  Fe  Fe29  1  0.83  0.6  0.65  1.0
  Fe  Fe30  1  0.83  0.4  0.39  1.0
  Fe  Fe31  1  0.83  0.4  0.65  1.0

Sc Sc Sc Sc In In In In Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe
Sc Sc Sc Sc In In In In Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe Fe 0 29 o o o 0 27 o o - 0 15 o o - 1 16 o o - 1 29 o + o 1 23 + + o 1 28 o o - 2 11 - - o 2 31 - - o 2 6 - o o 2 14 o o o 3 9 - - o 3 20 - - o 3 7 - o o 3 14 o o o 4 26 o o o 4 30 o o o 4 13 o o o 5 25 o o o 5 12 o o o 5 26 o + o 5 14 + + o 6 8 o o o 6 11 o - o 7 17 o o o 7 20 o - o 8 19 o o o 8 22 o o o 9 13 o o o 10 12 o o o 11 21 o o o 11 18 o o o 14 26 - o o 15 16 o o o 15 17 o o o 15 27 o o o 15 28 o o o 16 20 o o o 16 28 o o o 17 27 o o o 18 21 o o o 18 22 o o o 18 23 + + o 19 21 o o o 19 22 o o o 20 28 o o o 23 28 - - - 23 29 - o o 24 25 o o o 27 28 o o o 30 31 o o o 