data_MgZr2Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Fe
_chemical_formula_sum   'Mg1 Zr2 Fe1'
_cell_volume   77.19
_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  0.0  0.0  0.62  1.0
  Zr  Zr2  1  0.8  0.0  0.93  1.0
  Zr  Zr3  1  0.0  0.0  0.24  1.0
  Fe  Fe0  1  0.8  0.0  0.54  1.0

data_MgZr2Fe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   8.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZr2Fe
_chemical_formula_sum   'Mg1 Zr2 Fe1'
_cell_volume   77.19
_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  0.62  1.0
  Zr  Zr1  1  0.0  0.0  0.24  1.0
  Zr  Zr2  1  0.8  0.0  0.93  1.0
  Fe  Fe3  1  0.8  0.0  0.54  1.0

Mg Zr Zr Fe
MgZr2Fe crystallizes in the triclinic P1 space group. Mg(1) is bonded in a single-bond geometry to one Zr(1) and one Fe(1) atom. The Mg(1)-Zr(1) bond length is 2.83 Å. The Mg(1)-Fe(1) bond length is 0.98 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to one Mg(1), one Zr(2), and four equivalent Zr(1) atoms. The Zr(1)-Zr(2) bond length is 2.79 Å. All Zr(1)-Zr(1) bond lengths are 3.00 Å. In the second Zr site, Zr(2) is bonded in a distorted single-bond geometry to one Zr(1) and one Fe(1) atom. The Zr(2)-Fe(1) bond length is 2.73 Å. Fe(1) is bonded in a single-bond geometry to one Mg(1) and one Zr(2) atom.