data_Tc4NiP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc4NiP
_chemical_formula_sum   'Tc4 Ni1 P1'
_cell_volume   92.42
_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
  Tc  Tc2  1  0.48  0.48  0.69  1.0
  Tc  Tc3  1  0.48  0.69  0.48  1.0
  Tc  Tc4  1  0.69  0.48  0.48  1.0
  Tc  Tc5  1  0.69  0.69  0.69  1.0
  Ni  Ni0  1  0.38  0.38  0.38  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Tc4NiP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   12.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Tc4NiP
_chemical_formula_sum   'Tc12 Ni3 P3'
_cell_volume   277.25
_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
  Tc  Tc0  9  0.07  0.14  0.45  1.0
  Tc  Tc1  3  0.0  0.0  0.31  1.0
  Ni  Ni2  3  0.0  0.0  0.62  1.0
  P  P3  3  0.0  0.0  0.0  1.0

Tc Tc Tc Tc Ni P
Tc Tc Tc Tc Ni P 0 2 o o o 0 1 o o o 0 3 o o o 0 4 o o o 0 5 + o + 0 5 o + + 1 2 o o o 1 3 o o o 1 4 o o o 1 5 + + o 1 5 o + + 2 3 o o o 2 4 o o o 2 5 + + o 2 5 + o + 3 5 + + o 3 5 + o + 3 5 o + + 4 5 + o o 4 5 o + o 4 5 o o + 
Tc4NiP crystallizes in the trigonal R3m space group. There are two inequivalent Tc sites. In the first Tc site, Tc(1) is bonded in a 2-coordinate geometry to one Tc(2), two equivalent Tc(1), two equivalent Ni(1), and two equivalent P(1) atoms. The Tc(1)-Tc(2) bond length is 1.87 Å. Both Tc(1)-Tc(1) bond lengths are 1.08 Å. There is one shorter (2.21 Å) and one longer (3.07 Å) Tc(1)-Ni(1) bond length. Both Tc(1)-P(1) bond lengths are 3.02 Å. In the second Tc site, Tc(2) is bonded in a 9-coordinate geometry to three equivalent Tc(1), three equivalent Ni(1), and three equivalent P(1) atoms. All Tc(2)-Ni(1) bond lengths are 2.94 Å. All Tc(2)-P(1) bond lengths are 2.95 Å. Ni(1) is bonded to three equivalent Tc(2), six equivalent Tc(1), and three equivalent P(1) atoms to form distorted NiTc9P3 cuboctahedra that share corners with three equivalent P(1)Tc9Ni3 cuboctahedra, corners with six equivalent Ni(1)Tc9P3 cuboctahedra, edges with three equivalent P(1)Tc9Ni3 cuboctahedra, edges with six equivalent Ni(1)Tc9P3 cuboctahedra, and faces with three equivalent P(1)Tc9Ni3 cuboctahedra. All Ni(1)-P(1) bond lengths are 2.99 Å. P(1) is bonded to three equivalent Tc(2), six equivalent Tc(1), and three equivalent Ni(1) atoms to form PTc9Ni3 cuboctahedra that share corners with three equivalent Ni(1)Tc9P3 cuboctahedra, edges with three equivalent Ni(1)Tc9P3 cuboctahedra, faces with three equivalent Ni(1)Tc9P3 cuboctahedra, and faces with six equivalent P(1)Tc9Ni3 cuboctahedra.