data_Ta2NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42
_cell_length_b   4.42
_cell_length_c   3.03
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NiP
_chemical_formula_sum   'Ta2 Ni1 P1'
_cell_volume   58.17
_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  Ta2  1  0.4  0.71  0.52  1.0
  Ta  Ta3  1  0.4  0.29  0.52  1.0
  Ni  Ni0  1  0.8  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Ta2NiP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   4.42
_cell_length_c   4.42
_cell_angle_alpha   101.41
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2NiP
_chemical_formula_sum   'Ta2 Ni1 P1'
_cell_volume   58.17
_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  0.52  0.4  0.29  1.0
  Ta  Ta1  1  0.52  0.4  0.71  1.0
  Ni  Ni2  1  0.0  0.8  0.0  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ta Ta Ni P
Ta2NiP crystallizes in the triclinic P1 space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 5-coordinate geometry to two equivalent Ta(2), two equivalent Ni(1), and two equivalent P(1) atoms. There is one shorter (1.87 Å) and one longer (2.55 Å) Ta(1)-Ta(2) bond length. There is one shorter (2.45 Å) and one longer (2.52 Å) Ta(1)-Ni(1) bond length. There is one shorter (2.79 Å) and one longer (2.85 Å) Ta(1)-P(1) bond length. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to two equivalent Ta(1), two equivalent Ni(1), and two equivalent P(1) atoms. There is one shorter (2.79 Å) and one longer (2.85 Å) Ta(2)-Ni(1) bond length. There is one shorter (2.45 Å) and one longer (2.52 Å) Ta(2)-P(1) bond length. Ni(1) is bonded in a distorted single-bond geometry to two equivalent Ta(1), two equivalent Ta(2), and one P(1) atom. The Ni(1)-P(1) bond length is 0.88 Å. P(1) is bonded in a distorted single-bond geometry to two equivalent Ta(1), two equivalent Ta(2), and one Ni(1) atom.