data_Sc7(Si8Ni3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64
_cell_length_b   8.64
_cell_length_c   8.64
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc7(Si8Ni3)2
_chemical_formula_sum   'Sc7 Si16 Ni6'
_cell_volume   456.18
_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  Sc6  1  0.0  0.0  0.0  1.0
  Sc  Sc7  1  0.05  0.05  0.0  1.0
  Sc  Sc8  1  0.05  0.05  0.11  1.0
  Sc  Sc9  1  0.0  0.05  0.05  1.0
  Sc  Sc10  1  0.11  0.05  0.05  1.0
  Sc  Sc11  1  0.05  0.11  0.05  1.0
  Sc  Sc12  1  0.05  0.0  0.05  1.0
  Si  Si13  1  0.82  0.4  0.82  1.0
  Si  Si14  1  0.4  0.4  0.4  1.0
  Si  Si15  1  0.82  0.82  0.4  1.0
  Si  Si16  1  0.4  0.82  0.82  1.0
  Si  Si17  1  0.82  0.82  0.82  1.0
  Si  Si18  1  0.4  0.82  0.4  1.0
  Si  Si19  1  0.4  0.4  0.82  1.0
  Si  Si20  1  0.82  0.4  0.4  1.0
  Si  Si21  1  0.57  0.76  0.57  1.0
  Si  Si22  1  0.76  0.76  0.76  1.0
  Si  Si23  1  0.57  0.57  0.76  1.0
  Si  Si24  1  0.76  0.57  0.57  1.0
  Si  Si25  1  0.46  0.46  0.46  1.0
  Si  Si26  1  0.65  0.46  0.65  1.0
  Si  Si27  1  0.65  0.65  0.46  1.0
  Si  Si28  1  0.46  0.65  0.65  1.0
  Ni  Ni0  1  0.11  0.11  0.15  1.0
  Ni  Ni1  1  0.11  0.11  0.07  1.0
  Ni  Ni2  1  0.15  0.11  0.11  1.0
  Ni  Ni3  1  0.07  0.11  0.11  1.0
  Ni  Ni4  1  0.11  0.07  0.11  1.0
  Ni  Ni5  1  0.11  0.15  0.11  1.0

data_Sc7(Si8Ni3)2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.64
_cell_length_b   8.64
_cell_length_c   21.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Sc7(Si8Ni3)2
_chemical_formula_sum   'Sc21 Si48 Ni18'
_cell_volume   1368.54
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.02  0.04  0.93  1.0
  Sc  Sc1  9  0.04  0.02  0.96  1.0
  Sc  Sc2  3  0.0  0.0  0.0  1.0
  Si  Si3  9  0.05  0.53  0.13  1.0
  Si  Si4  9  0.07  0.13  0.37  1.0
  Si  Si5  9  0.13  0.07  0.41  1.0
  Si  Si6  9  0.19  0.39  0.99  1.0
  Si  Si7  3  0.0  0.0  0.18  1.0
  Si  Si8  3  0.0  0.0  0.24  1.0
  Si  Si9  3  0.0  0.0  0.54  1.0
  Si  Si10  3  0.0  0.0  0.6  1.0
  Ni  Ni11  9  0.01  0.03  0.88  1.0
  Ni  Ni12  9  0.03  0.01  0.9  1.0

Sc Sc Sc Sc Sc Sc Sc Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni