data_MgCr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   137.91
_cell_angle_beta   137.91
_cell_angle_gamma   61.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCr2Fe
_chemical_formula_sum   'Mg1 Cr2 Fe1'
_cell_volume   50.02
_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
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Cr  Cr0  1  0.73  0.0  0.08  1.0
  Cr  Cr1  1  0.0  0.73  0.08  1.0
  Fe  Fe2  1  0.0  0.0  0.16  1.0

data_MgCr2Fe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.9
_cell_length_b   4.9
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   120.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MgCr2Fe
_chemical_formula_sum   'Mg2 Cr4 Fe2'
_cell_volume   100.03
_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
  Mg  Mg0  2  0.0  0.0  0.0  1.0
  Cr  Cr1  4  0.29  0.37  0.65  1.0
  Fe  Fe2  2  0.34  0.5  0.84  1.0

Mg Cr Cr Fe
MgCr2Fe is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MgCr2Fe clusters. Mg(1) is bonded in a single-bond geometry to one Fe(1) atom. The Mg(1)-Fe(1) bond length is 0.77 Å. Cr(1) is bonded in a single-bond geometry to one Fe(1) atom. The Cr(1)-Fe(1) bond length is 1.03 Å. Fe(1) is bonded in a 3-coordinate geometry to one Mg(1) and two equivalent Cr(1) atoms.