data_TaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi3
_chemical_formula_sum   'Ta2 Ni6'
_cell_volume   101.24
_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
  Ta  Ta6  1  0.33  0.33  0.33  1.0
  Ta  Ta7  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.33  0.5  0.0  1.0
  Ni  Ni1  1  0.33  0.17  0.0  1.0
  Ni  Ni2  1  0.5  0.0  0.33  1.0
  Ni  Ni3  1  0.0  0.33  0.5  1.0
  Ni  Ni4  1  0.0  0.33  0.17  1.0
  Ni  Ni5  1  0.17  0.0  0.33  1.0

data_TaNi3
_symmetry_space_group_name_H-M   R3
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   8.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   TaNi3
_chemical_formula_sum   'Ta6 Ni18'
_cell_volume   303.71
_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  'x+1/3, y+2/3, z+2/3'
  5  '-y+1/3, x-y+2/3, z+2/3'
  6  '-x+y+1/3, -x+2/3, z+2/3'
  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'
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  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.33  1.0
  Ni  Ni2  9  -0.0  0.83  0.17  1.0
  Ni  Ni3  9  0.06  0.28  0.28  1.0

Ta Ta Ni Ni Ni Ni Ni Ni