data_YTaFe4
_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   YTaFe4
_chemical_formula_sum   'Y1 Ta1 Fe4'
_cell_volume   83.19
_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
  Y  Y5  1  0.0  0.0  0.0  1.0
  Ta  Ta4  1  0.2  0.2  0.2  1.0
  Fe  Fe0  1  0.33  0.33  0.6  1.0
  Fe  Fe1  1  0.33  0.6  0.33  1.0
  Fe  Fe2  1  0.6  0.33  0.33  1.0
  Fe  Fe3  1  0.6  0.6  0.6  1.0

data_YTaFe4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   12.0
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTaFe4
_chemical_formula_sum   'Y3 Ta3 Fe12'
_cell_volume   249.58
_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
  Y  Y0  3  0.0  0.0  0.0  1.0
  Ta  Ta1  3  0.0  0.0  0.8  1.0
  Fe  Fe2  9  0.09  0.18  0.58  1.0
  Fe  Fe3  3  0.0  0.0  0.4  1.0

Y Ta Fe Fe Fe Fe
Y Ta Fe Fe Fe Fe 0 4 - o o 0 3 o - o 0 2 o o - 0 1 o o o 0 5 o - - 0 5 - o - 0 5 - - o 1 3 o - o 1 3 o o o 1 4 - o o 1 4 o o o 1 5 - o o 1 5 o - o 1 5 o o - 1 2 o o - 1 2 o 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 
YTaFe4 crystallizes in the trigonal R3m space group. Y(1) is bonded in a 7-coordinate geometry to one Ta(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. The Y(1)-Ta(1) bond length is 2.37 Å. All Y(1)-Fe(1) bond lengths are 2.29 Å. All Y(1)-Fe(2) bond lengths are 2.93 Å. Ta(1) is bonded in a 4-coordinate geometry to one Y(1), three equivalent Fe(1), and three equivalent Fe(2) atoms. All Ta(1)-Fe(1) bond lengths are 2.45 Å. All Ta(1)-Fe(2) bond lengths are 2.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Y(1), three equivalent Ta(1), and three equivalent Fe(1) atoms. All Fe(2)-Fe(1) bond lengths are 2.35 Å. In the second Fe site, Fe(1) is bonded in a 4-coordinate geometry to one Y(1), one Ta(1), one Fe(2), and two equivalent Fe(1) atoms. Both Fe(1)-Fe(1) bond lengths are 1.36 Å.