data_Sc2Si3Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.37
_cell_length_b   3.82
_cell_length_c   10.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Si3Ni4
_chemical_formula_sum   'Sc8 Si12 Ni16'
_cell_volume   497.28
_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  Sc16  1  0.56  0.86  0.38  1.0
  Sc  Sc17  1  0.62  0.95  0.11  1.0
  Sc  Sc18  1  0.81  0.95  0.16  1.0
  Sc  Sc19  1  0.75  0.86  0.42  1.0
  Sc  Sc20  1  0.97  0.86  0.36  1.0
  Sc  Sc21  1  0.22  0.95  0.09  1.0
  Sc  Sc22  1  0.4  0.95  0.17  1.0
  Sc  Sc23  1  0.15  0.86  0.44  1.0
  Si  Si24  1  0.58  0.86  0.04  1.0
  Si  Si25  1  0.6  0.95  0.3  1.0
  Si  Si26  1  0.78  0.95  0.5  1.0
  Si  Si27  1  0.77  0.86  0.23  1.0
  Si  Si28  1  0.64  0.86  0.63  1.0
  Si  Si29  1  0.54  0.95  0.9  1.0
  Si  Si30  1  0.72  0.95  0.9  1.0
  Si  Si31  1  0.83  0.86  0.64  1.0
  Si  Si32  1  0.43  0.86  0.76  1.0
  Si  Si33  1  0.75  0.95  0.02  1.0
  Si  Si34  1  0.94  0.95  0.78  1.0
  Si  Si35  1  0.61  0.86  0.51  1.0
  Ni  Ni0  1  0.86  0.86  0.78  1.0
  Ni  Ni1  1  0.33  0.95  0.51  1.0
  Ni  Ni2  1  0.51  0.95  0.76  1.0
  Ni  Ni3  1  0.04  0.86  0.02  1.0
  Ni  Ni4  1  0.02  0.86  0.21  1.0
  Ni  Ni5  1  0.16  0.95  0.94  1.0
  Ni  Ni6  1  0.35  0.95  0.32  1.0
  Ni  Ni7  1  0.21  0.86  0.59  1.0
  Ni  Ni8  1  0.03  0.86  0.47  1.0
  Ni  Ni9  1  0.15  0.95  0.2  1.0
  Ni  Ni10  1  0.33  0.95  0.06  1.0
  Ni  Ni11  1  0.22  0.86  0.33  1.0
  Ni  Ni12  1  0.41  0.86  0.63  1.0
  Ni  Ni13  1  0.78  0.95  0.37  1.0
  Ni  Ni14  1  0.96  0.95  0.9  1.0
  Ni  Ni15  1  0.59  0.86  0.17  1.0

data_Sc2Si3Ni4
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.82
_cell_length_b   10.53
_cell_length_c   12.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Sc2Si3Ni4
_chemical_formula_sum   'Sc8 Si12 Ni16'
_cell_volume   497.28
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.45  0.09  0.78  1.0
  Sc  Sc1  2  0.45  0.11  0.38  1.0
  Sc  Sc2  2  0.45  0.16  0.56  1.0
  Sc  Sc3  2  0.45  0.17  0.97  1.0
  Si  Si4  2  0.45  0.24  0.43  1.0
  Si  Si5  2  0.45  0.36  0.46  1.0
  Si  Si6  2  0.45  0.37  0.64  1.0
  Si  Si7  2  0.45  0.49  0.25  1.0
  Si  Si8  2  0.45  0.77  0.4  1.0
  Si  Si9  2  0.45  0.96  0.58  1.0
  Ni  Ni10  2  0.45  0.06  0.03  1.0
  Ni  Ni11  2  0.45  0.2  0.85  1.0
  Ni  Ni12  2  0.45  0.32  0.02  1.0
  Ni  Ni13  2  0.45  0.37  0.22  1.0
  Ni  Ni14  2  0.45  0.51  0.67  1.0
  Ni  Ni15  2  0.45  0.76  0.86  1.0
  Ni  Ni16  2  0.45  0.9  0.41  1.0
  Ni  Ni17  2  0.45  0.94  0.84  1.0

Sc Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni
Sc Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 9 o o o 0 19 o o o 1 35 o o o 1 8 o o o 2 11 o o o 2 17 o o o 3 33 o o o 3 10 o o o 4 24 + o o 4 28 + o o 5 25 o o - 5 29 o o o 5 30 o o o 6 30 o o o 6 26 o o o 7 28 o o o 7 31 o o o 7 27 o o o 8 13 o o - 10 15 o o o 12 19 o o o 13 22 o o o 14 17 o o + 15 20 o o o 16 22 o o o 16 32 o o o 18 20 o o o 18 34 o o o 21 27 o o o 21 32 o o o 21 26 o o o 23 34 - o - 23 24 o o o 23 25 o o - 24 29 o o o 26 31 o o o 29 31 o o o 