data_YTiFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YTiFe2
_chemical_formula_sum   'Y1 Ti1 Fe2'
_cell_volume   64.72
_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  Y3  1  0.59  0.59  0.59  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.19  0.19  0.19  1.0
  Fe  Fe1  1  0.78  0.78  0.78  1.0

data_YTiFe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   YTiFe2
_chemical_formula_sum   'Y3 Ti3 Fe6'
_cell_volume   194.17
_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  0.41  1.0
  Ti  Ti1  3  0.0  0.0  -0.0  1.0
  Fe  Fe2  3  0.0  0.0  0.22  1.0
  Fe  Fe3  3  0.0  0.0  0.81  1.0

Y Ti Fe Fe
YTiFe2 crystallizes in the trigonal R3m space group. Y(1) is bonded in a distorted single-bond geometry to three equivalent Ti(1), one Fe(2), and three equivalent Fe(1) atoms. All Y(1)-Ti(1) bond lengths are 2.72 Å. The Y(1)-Fe(2) bond length is 2.06 Å. All Y(1)-Fe(1) bond lengths are 2.72 Å. Ti(1) is bonded in a 11-coordinate geometry to three equivalent Y(1), four equivalent Fe(1), and four equivalent Fe(2) atoms. There is one shorter (2.06 Å) and three longer (3.06 Å) Ti(1)-Fe(1) bond lengths. There is one shorter (2.43 Å) and three longer (2.89 Å) Ti(1)-Fe(2) bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Y(1) and four equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing FeY3Ti4 tetrahedra. In the second Fe site, Fe(2) is bonded in a 2-coordinate geometry to one Y(1) and four equivalent Ti(1) atoms.