data_BaTa2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTa2Fe
_chemical_formula_sum   'Ba1 Ta2 Fe1'
_cell_volume   80.61
_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
  Ba  Ba0  1  0.14  0.14  0.14  1.0
  Ta  Ta2  1  0.71  0.71  0.71  1.0
  Ta  Ta3  1  0.43  0.43  0.43  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0

data_BaTa2Fe
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   11.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaTa2Fe
_chemical_formula_sum   'Ba3 Ta6 Fe3'
_cell_volume   241.83
_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
  Ba  Ba0  3  0.0  0.0  0.86  1.0
  Ta  Ta1  3  0.0  0.0  0.29  1.0
  Ta  Ta2  3  0.0  0.0  0.57  1.0
  Fe  Fe3  3  0.0  0.0  0.0  1.0

Ba Ta Ta Fe
Ba Ta Ta Fe 0 3 o o o 0 1 o - - 0 1 - o - 0 1 - - o 0 2 o o o 0 2 o o - 0 2 o - o 0 2 - o o 1 2 o o o 1 2 o o + 1 2 o + o 1 2 + o o 1 3 o + + 1 3 + o + 1 3 + + o 1 3 + + + 2 3 o o + 2 3 o + o 2 3 + o o 
BaTa2Fe crystallizes in the trigonal R3m space group. Ba(1) is bonded in a single-bond geometry to three equivalent Ta(1), four equivalent Ta(2), and one Fe(1) atom. All Ba(1)-Ta(1) bond lengths are 3.02 Å. There are three shorter (2.86 Å) and one longer (3.39 Å) Ba(1)-Ta(2) bond length. The Ba(1)-Fe(1) bond length is 1.70 Å. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a 11-coordinate geometry to three equivalent Ba(1), four equivalent Ta(2), and four equivalent Fe(1) atoms. There are three shorter (2.86 Å) and one longer (3.39 Å) Ta(1)-Ta(2) bond length. There are three shorter (2.86 Å) and one longer (3.39 Å) Ta(1)-Fe(1) bond length. In the second Ta site, Ta(2) is bonded in a 11-coordinate geometry to four equivalent Ba(1), four equivalent Ta(1), and three equivalent Fe(1) atoms. All Ta(2)-Fe(1) bond lengths are 3.02 Å. Fe(1) is bonded in a single-bond geometry to one Ba(1), three equivalent Ta(2), and four equivalent Ta(1) atoms.