data_ZrFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2
_chemical_formula_sum   'Zr2 Fe4'
_cell_volume   87.22
_cell_formula_units_Z   2
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
  Zr  Zr4  1  0.76  0.76  0.76  1.0
  Zr  Zr5  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.4  0.64  0.64  1.0
  Fe  Fe1  1  0.64  0.4  0.64  1.0
  Fe  Fe2  1  0.64  0.64  0.4  1.0
  Fe  Fe3  1  0.4  0.4  0.4  1.0

data_ZrFe2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrFe2
_chemical_formula_sum   'Zr6 Fe12'
_cell_volume   261.65
_cell_formula_units_Z   6
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
  Zr  Zr0  3  0.0  0.0  -0.0  1.0
  Zr  Zr1  3  0.0  0.0  0.24  1.0
  Fe  Fe2  9  0.16  0.08  0.44  1.0
  Fe  Fe3  3  0.0  0.0  0.6  1.0

Zr Zr Fe Fe Fe Fe
ZrFe2 crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to three equivalent Fe(2) and six equivalent Fe(1) atoms. All Zr(1)-Fe(2) bond lengths are 2.89 Å. There are three shorter (2.54 Å) and three longer (2.72 Å) Zr(1)-Fe(1) bond lengths. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Fe(2) atoms. All Zr(2)-Fe(1) bond lengths are 2.54 Å. All Zr(2)-Fe(2) bond lengths are 2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one Zr(2), two equivalent Zr(1), one Fe(2), and two equivalent Fe(1) atoms. The Fe(1)-Fe(2) bond length is 2.07 Å. Both Fe(1)-Fe(1) bond lengths are 1.20 Å. In the second Fe site, Fe(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1), three equivalent Zr(2), and three equivalent Fe(1) atoms.