data_Ta2(Ni7B2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   7.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2(Ni7B2)3
_chemical_formula_sum   'Ta2 Ni21 B6'
_cell_volume   288.27
_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
  Ta  Ta0  1  0.86  0.86  0.86  1.0
  Ta  Ta1  1  0.62  0.62  0.62  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Ni  Ni3  1  0.03  0.03  0.45  1.0
  Ni  Ni4  1  0.03  0.45  0.03  1.0
  Ni  Ni5  1  0.45  0.03  0.03  1.0
  Ni  Ni6  1  0.45  0.45  0.45  1.0
  Ni  Ni7  1  0.45  0.45  0.03  1.0
  Ni  Ni8  1  0.45  0.03  0.45  1.0
  Ni  Ni9  1  0.03  0.45  0.45  1.0
  Ni  Ni10  1  0.03  0.03  0.03  1.0
  Ni  Ni11  1  0.79  0.79  0.0  1.0
  Ni  Ni12  1  0.79  0.24  0.46  1.0
  Ni  Ni13  1  0.24  0.79  0.46  1.0
  Ni  Ni14  1  0.79  0.46  0.24  1.0
  Ni  Ni15  1  0.79  0.0  0.79  1.0
  Ni  Ni16  1  0.24  0.46  0.79  1.0
  Ni  Ni17  1  0.46  0.79  0.24  1.0
  Ni  Ni18  1  0.46  0.24  0.79  1.0
  Ni  Ni19  1  0.0  0.79  0.79  1.0
  Ni  Ni20  1  0.46  0.46  0.0  1.0
  Ni  Ni21  1  0.46  0.0  0.46  1.0
  Ni  Ni22  1  0.0  0.46  0.46  1.0
  B  B23  1  0.24  0.24  0.67  1.0
  B  B24  1  0.24  0.82  0.24  1.0
  B  B25  1  0.82  0.24  0.24  1.0
  B  B26  1  0.24  0.24  0.82  1.0
  B  B27  1  0.24  0.67  0.24  1.0
  B  B28  1  0.67  0.24  0.24  1.0

data_Ta2(Ni7B2)3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.41
_cell_length_b   7.41
_cell_length_c   18.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ta2(Ni7B2)3
_chemical_formula_sum   'Ta6 Ni63 B18'
_cell_volume   864.81
_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
  Ta  Ta0  3  0.0  0.0  0.14  1.0
  Ta  Ta1  3  0.0  0.0  0.38  1.0
  Ni  Ni2  18  0.04  0.29  0.5  1.0
  Ni  Ni3  9  0.05  0.53  0.49  1.0
  Ni  Ni4  9  0.07  0.14  0.14  1.0
  Ni  Ni5  9  0.18  0.36  0.36  1.0
  Ni  Ni6  9  0.19  0.39  0.35  1.0
  Ni  Ni7  3  0.0  0.0  0.0  1.0
  Ni  Ni8  3  0.0  0.0  0.55  1.0
  Ni  Ni9  3  0.0  0.0  0.97  1.0
  B  B10  9  0.05  0.52  0.28  1.0
  B  B11  9  0.19  0.81  0.57  1.0

Ta Ta Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni Ni B B B B B B