data_Zr2FeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   4.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeB
_chemical_formula_sum   'Zr2 Fe1 B1'
_cell_volume   60.77
_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
  Zr  Zr2  1  0.56  0.56  0.56  1.0
  Zr  Zr3  1  0.68  0.68  0.68  1.0
  Fe  Fe1  1  0.12  0.12  0.12  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Zr2FeB
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   10.81
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Zr2FeB
_chemical_formula_sum   'Zr6 Fe3 B3'
_cell_volume   182.31
_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
  Zr  Zr0  3  0.0  0.0  0.32  1.0
  Zr  Zr1  3  0.0  0.0  0.44  1.0
  Fe  Fe2  3  0.0  0.0  0.88  1.0
  B  B3  3  0.0  0.0  0.0  1.0

Zr Zr Fe B
Zr2FeB crystallizes in the trigonal R3m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one Zr(2), three equivalent Fe(1), and three equivalent B(1) atoms. The Zr(1)-Zr(2) bond length is 1.30 Å. All Zr(1)-Fe(1) bond lengths are 2.80 Å. All Zr(1)-B(1) bond lengths are 2.80 Å. In the second Zr site, Zr(2) is bonded in a 1-coordinate geometry to one Zr(1) atom. Fe(1) is bonded in a distorted single-bond geometry to three equivalent Zr(1) and one B(1) atom. The Fe(1)-B(1) bond length is 1.30 Å. B(1) is bonded in a distorted single-bond geometry to three equivalent Zr(1) and one Fe(1) atom.