data_Mg3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   147.93
_cell_angle_beta   129.94
_cell_angle_gamma   60.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Fe
_chemical_formula_sum   'Mg3 Fe1'
_cell_volume   73.7
_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  Mg1  1  0.57  0.0  0.72  1.0
  Mg  Mg2  1  0.0  0.4  0.18  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.0  0.0  0.9  1.0

data_Mg3Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.13
_cell_length_b   4.8
_cell_length_c   5.67
_cell_angle_alpha   115.03
_cell_angle_beta   106.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Fe
_chemical_formula_sum   'Mg3 Fe1'
_cell_volume   73.7
_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  Mg0  1  0.0  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.72  0.15  1.0
  Mg  Mg2  1  0.6  0.78  0.78  1.0
  Fe  Fe3  1  0.0  0.9  0.9  1.0

Mg Mg Mg Fe
Mg3Fe crystallizes in the triclinic P1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 7-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and one Fe(1) atom. Both Mg(1)-Mg(1) bond lengths are 3.13 Å. There is one shorter (2.29 Å) and one longer (3.41 Å) Mg(1)-Mg(2) bond length. There is one shorter (1.88 Å) and one longer (3.19 Å) Mg(1)-Mg(3) bond length. The Mg(1)-Fe(1) bond length is 1.97 Å. In the second Mg site, Mg(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. There is one shorter (1.25 Å) and one longer (2.17 Å) Mg(2)-Fe(1) bond length. In the third Mg site, Mg(3) is bonded in a single-bond geometry to two equivalent Mg(1) and one Fe(1) atom. The Mg(3)-Fe(1) bond length is 0.59 Å. Fe(1) is bonded in a distorted single-bond geometry to one Mg(1), one Mg(3), and two equivalent Mg(2) atoms.