data_LaTaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   4.67
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaNi2
_chemical_formula_sum   'La1 Ta1 Ni2'
_cell_volume   71.9
_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
  La  La0  1  0.0  0.0  0.0  1.0
  Ta  Ta3  1  0.3  0.3  0.3  1.0
  Ni  Ni1  1  0.65  0.65  0.65  1.0
  Ni  Ni2  1  0.95  0.95  0.95  1.0

data_LaTaNi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.67
_cell_length_b   4.67
_cell_length_c   11.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaTaNi2
_chemical_formula_sum   'La3 Ta3 Ni6'
_cell_volume   215.69
_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
  La  La0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.7  1.0
  Ni  Ni2  3  0.0  0.0  0.05  1.0
  Ni  Ni3  3  0.0  0.0  0.35  1.0

La Ta Ni Ni
La Ta Ni Ni 0 3 - - - 0 1 o o - 0 1 o - o 0 1 - o o 0 2 o - - 0 2 - o - 0 2 - - o 1 3 - - o 1 3 - o - 1 3 o - - 1 2 - o o 1 2 o - o 1 2 o o - 2 3 - o o 2 3 o - o 2 3 o o - 
LaTaNi2 crystallizes in the trigonal R3m space group. La(1) is bonded in a single-bond geometry to four equivalent Ta(1), one Ni(2), and three equivalent Ni(1) atoms. There are three shorter (2.72 Å) and one longer (3.43 Å) La(1)-Ta(1) bond length. The La(1)-Ni(2) bond length is 0.57 Å. All La(1)-Ni(1) bond lengths are 2.70 Å. Ta(1) is bonded in a distorted q6 geometry to four equivalent La(1), three equivalent Ni(1), and three equivalent Ni(2) atoms. All Ta(1)-Ni(1) bond lengths are 2.70 Å. All Ta(1)-Ni(2) bond lengths are 2.70 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted hexagonal planar geometry to three equivalent La(1) and three equivalent Ta(1) atoms. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one La(1) and three equivalent Ta(1) atoms.