data_TaSi3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   7.92
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSi3Ni2
_chemical_formula_sum   'Ta4 Si12 Ni8'
_cell_volume   351.6
_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
  Ta  Ta20  1  0.4  0.2  0.2  1.0
  Ta  Ta21  1  0.2  0.2  0.4  1.0
  Ta  Ta22  1  0.2  0.4  0.2  1.0
  Ta  Ta23  1  0.4  0.4  0.4  1.0
  Si  Si8  1  0.89  0.4  0.4  1.0
  Si  Si9  1  0.92  0.4  0.4  1.0
  Si  Si10  1  0.4  0.4  0.92  1.0
  Si  Si11  1  0.4  0.4  0.89  1.0
  Si  Si12  1  0.4  0.92  0.4  1.0
  Si  Si13  1  0.4  0.89  0.4  1.0
  Si  Si14  1  0.6  0.6  0.12  1.0
  Si  Si15  1  0.6  0.6  0.08  1.0
  Si  Si16  1  0.08  0.6  0.6  1.0
  Si  Si17  1  0.12  0.6  0.6  1.0
  Si  Si18  1  0.6  0.08  0.6  1.0
  Si  Si19  1  0.6  0.12  0.6  1.0
  Ni  Ni0  1  0.82  0.99  0.99  1.0
  Ni  Ni1  1  0.99  0.99  0.82  1.0
  Ni  Ni2  1  0.99  0.82  0.99  1.0
  Ni  Ni3  1  0.82  0.82  0.82  1.0
  Ni  Ni4  1  0.02  0.02  0.19  1.0
  Ni  Ni5  1  0.19  0.02  0.02  1.0
  Ni  Ni6  1  0.02  0.19  0.02  1.0
  Ni  Ni7  1  0.19  0.19  0.19  1.0

data_TaSi3Ni2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.92
_cell_length_b   7.92
_cell_length_c   19.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaSi3Ni2
_chemical_formula_sum   'Ta12 Si36 Ni24'
_cell_volume   1054.8
_cell_formula_units_Z   12
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
  Ta  Ta0  9  0.07  0.13  0.73  1.0
  Ta  Ta1  3  0.0  0.0  0.6  1.0
  Si  Si2  9  0.01  0.51  0.9  1.0
  Si  Si3  9  0.01  0.51  0.1  1.0
  Si  Si4  9  0.17  0.35  0.42  1.0
  Si  Si5  9  0.17  0.35  0.23  1.0
  Ni  Ni6  9  0.06  0.11  0.93  1.0
  Ni  Ni7  9  0.11  0.06  0.07  1.0
  Ni  Ni8  3  0.0  0.0  0.18  1.0
  Ni  Ni9  3  0.0  0.0  0.81  1.0

Ta Ta Ta Ta Si Si Si Si Si Si Si Si Si Si Si Si Ni Ni Ni Ni Ni Ni Ni Ni