The crystal structure described by Mg6ZrFe crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Fe(1) atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, and faces with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with six equivalent Fe(1)Mg10Zr2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Fe(1) atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with six equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra. Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. Fe(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form distorted FeMg10Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zr2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.870
_cell_length_b   6.142
_cell_length_c   6.364
_cell_angle_alpha   118.850
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.720
_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
  Fe  Fe0  1  0.500  0.691  0.383  1.0
  Mg  Mg1  1  1.000  0.333  0.150  1.0
  Mg  Mg2  1  1.000  0.817  0.150  1.0
  Mg  Mg3  1  0.000  0.333  0.666  1.0
  Mg  Mg4  1  0.500  0.166  0.842  1.0
  Mg  Mg5  1  0.500  0.677  0.842  1.0
  Mg  Mg6  1  0.500  0.173  0.345  1.0
  Zr  Zr7  1  0.000  0.811  0.622  1.0
[/CIF]
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The crystal structure described by Mg6ZrFe crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Fe(1) atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with two equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, and faces with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form MgMg10Zr2 cuboctahedra that share corners with six equivalent Mg(2)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with six equivalent Fe(1)Mg10Zr2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Zr(1), and two equivalent Fe(1) atoms to form distorted MgMg8Zr2Fe2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with six equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zr2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zr2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, and faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra. Zr(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. Fe(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zr(1) atoms to form distorted FeMg10Zr2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Zr2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with two equivalent Mg(4)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Zr2 cuboctahedra, faces with four equivalent Mg(1)Mg8Zr2Fe2 cuboctahedra, faces with four equivalent Mg(3)Mg8Zr2Fe2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zr2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mg6ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.870
_cell_length_b   6.142
_cell_length_c   6.364
_cell_angle_alpha   118.850
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.720
_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
  Fe  Fe0  1  0.500  0.691  0.383  1.0
  Mg  Mg1  1  1.000  0.333  0.150  1.0
  Mg  Mg2  1  1.000  0.817  0.150  1.0
  Mg  Mg3  1  0.000  0.333  0.666  1.0
  Mg  Mg4  1  0.500  0.166  0.842  1.0
  Mg  Mg5  1  0.500  0.677  0.842  1.0
  Mg  Mg6  1  0.500  0.173  0.345  1.0
  Zr  Zr7  1  0.000  0.811  0.622  1.0
[/CIF]
.