data_TaFeP4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.9
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFeP4
_chemical_formula_sum   'Ta1 Fe1 P4'
_cell_volume   83.32
_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  Ta5  1  0.2  0.2  0.2  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.34  0.34  0.59  1.0
  P  P2  1  0.34  0.59  0.34  1.0
  P  P3  1  0.59  0.34  0.34  1.0
  P  P4  1  0.59  0.59  0.59  1.0

data_TaFeP4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TaFeP4
_chemical_formula_sum   'Ta3 Fe3 P12'
_cell_volume   249.96
_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  0.8  1.0
  Fe  Fe1  3  0.0  0.0  0.0  1.0
  P  P2  9  0.08  0.17  0.58  1.0
  P  P3  3  0.0  0.0  0.41  1.0

Ta Fe P P P P
Ta Fe P P P P 0 1 o o o 0 3 o - o 0 3 o o o 0 4 - o o 0 4 o o o 0 5 - o o 0 5 o - o 0 5 o o - 0 2 o o - 0 2 o o o 1 4 - o o 1 3 o - o 1 2 o o - 2 4 o o o 2 3 o o o 2 5 o o o 3 4 o o o 3 5 o o o 4 5 o o o 
TaFeP4 crystallizes in the trigonal R3m space group. Ta(1) is bonded in a 13-coordinate geometry to four equivalent Fe(1), three equivalent P(2), and six equivalent P(1) atoms. There is one shorter (2.40 Å) and three longer (3.25 Å) Ta(1)-Fe(1) bond lengths. All Ta(1)-P(2) bond lengths are 2.92 Å. There are three shorter (2.49 Å) and three longer (2.79 Å) Ta(1)-P(1) bond lengths. Fe(1) is bonded in a 10-coordinate geometry to four equivalent Ta(1), three equivalent P(1), and three equivalent P(2) atoms. All Fe(1)-P(1) bond lengths are 2.39 Å. All Fe(1)-P(2) bond lengths are 2.97 Å. There are two inequivalent P sites. In the first P site, P(2) is bonded in a 9-coordinate geometry to three equivalent Ta(1), three equivalent Fe(1), and three equivalent P(1) atoms. All P(2)-P(1) bond lengths are 2.14 Å. In the second P site, P(1) is bonded in a 4-coordinate geometry to two equivalent Ta(1), one Fe(1), one P(2), and two equivalent P(1) atoms. Both P(1)-P(1) bond lengths are 1.23 Å.