data_Nd3(SiNi3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   7.73
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd3(SiNi3)2
_chemical_formula_sum   'Nd6 Si4 Ni12'
_cell_volume   355.4
_cell_formula_units_Z   2
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
  Nd  Nd0  1  0.0  0.0  0.39  1.0
  Nd  Nd1  1  0.0  0.54  0.0  1.0
  Nd  Nd2  1  0.54  0.0  0.0  1.0
  Nd  Nd3  1  0.0  0.0  0.54  1.0
  Nd  Nd4  1  0.0  0.39  0.0  1.0
  Nd  Nd5  1  0.39  0.0  0.0  1.0
  Si  Si6  1  0.23  0.23  0.77  1.0
  Si  Si7  1  0.23  0.77  0.23  1.0
  Si  Si8  1  0.77  0.23  0.23  1.0
  Si  Si9  1  0.23  0.23  0.23  1.0
  Ni  Ni10  1  0.95  0.95  0.0  1.0
  Ni  Ni11  1  0.49  0.46  0.51  1.0
  Ni  Ni12  1  0.46  0.49  0.51  1.0
  Ni  Ni13  1  0.49  0.51  0.46  1.0
  Ni  Ni14  1  0.95  0.0  0.95  1.0
  Ni  Ni15  1  0.46  0.51  0.49  1.0
  Ni  Ni16  1  0.51  0.49  0.46  1.0
  Ni  Ni17  1  0.51  0.46  0.49  1.0
  Ni  Ni18  1  0.0  0.95  0.95  1.0
  Ni  Ni19  1  0.51  0.51  0.46  1.0
  Ni  Ni20  1  0.51  0.46  0.51  1.0
  Ni  Ni21  1  0.46  0.51  0.51  1.0

data_Nd3(SiNi3)2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   12.62
_cell_length_b   12.62
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Nd3(SiNi3)2
_chemical_formula_sum   'Nd18 Si12 Ni36'
_cell_volume   1066.21
_cell_formula_units_Z   6
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+2/3, y+1/3, z+1/3'
  8  '-y+2/3, x-y+1/3, z+1/3'
  9  '-x+y+2/3, -x+1/3, z+1/3'
  10  '-y+2/3, -x+1/3, z+1/3'
  11  '-x+y+2/3, y+1/3, z+1/3'
  12  'x+2/3, x-y+1/3, z+1/3'
  13  'x+1/3, y+2/3, z+2/3'
  14  '-y+1/3, x-y+2/3, z+2/3'
  15  '-x+y+1/3, -x+2/3, z+2/3'
  16  '-y+1/3, -x+2/3, z+2/3'
  17  '-x+y+1/3, y+2/3, z+2/3'
  18  'x+1/3, x-y+2/3, z+2/3'
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
  Nd  Nd0  9  0.03  0.51  0.51  1.0
  Nd  Nd1  9  0.2  0.41  0.8  1.0
  Si  Si2  9  0.03  0.51  0.74  1.0
  Si  Si3  3  0.0  0.0  0.23  1.0
  Ni  Ni4  18  0.0  0.03  0.49  1.0
  Ni  Ni5  9  0.02  0.03  0.49  1.0
  Ni  Ni6  9  0.03  0.02  0.97  1.0

Nd Nd Nd Nd Nd Nd Si Si Si Si Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni