data_ZrGaFe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.04
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaFe2
_chemical_formula_sum   'Zr1 Ga1 Fe2'
_cell_volume   60.21
_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  Zr3  1  0.52  0.52  1.0  1.0
  Ga  Ga2  1  0.0  0.0  0.94  1.0
  Fe  Fe0  1  0.0  0.0  0.3  1.0
  Fe  Fe1  1  0.52  0.52  0.55  1.0

data_ZrGaFe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   6.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrGaFe2
_chemical_formula_sum   'Zr2 Ga2 Fe4'
_cell_volume   120.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  Zr0  2  0.02  0.5  1.0  1.0
  Ga  Ga1  2  0.0  0.0  0.94  1.0
  Fe  Fe2  2  0.0  0.0  0.3  1.0
  Fe  Fe3  2  0.02  0.5  0.55  1.0

Zr Ga Fe Fe
ZrFe2Ga crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a 4-coordinate geometry to one Fe(2), four equivalent Fe(1), and four equivalent Ga(1) atoms. The Zr(1)-Fe(2) bond length is 2.96 Å. There are a spread of Zr(1)-Fe(1) bond distances ranging from 2.85-2.97 Å. There are a spread of Zr(1)-Ga(1) bond distances ranging from 2.10-2.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 13-coordinate geometry to four equivalent Zr(1), four equivalent Fe(1), four equivalent Fe(2), and one Ga(1) atom. All Fe(1)-Fe(1) bond lengths are 3.04 Å. There are a spread of Fe(1)-Fe(2) bond distances ranging from 2.62-2.75 Å. The Fe(1)-Ga(1) bond length is 2.31 Å. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Fe(1) atoms. Ga(1) is bonded in a 5-coordinate geometry to four equivalent Zr(1) and one Fe(1) atom.