The compound described by Mg6LaFe 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 La(1), and two equivalent Fe(1) atoms to form distorted MgLa2Mg8Fe2 cuboctahedra that share corners with four equivalent Fe(1)La2Mg10 cuboctahedra, corners with ten equivalent Mg(1)La2Mg8Fe2 cuboctahedra, edges with two equivalent Mg(1)La2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)La2Mg10 cuboctahedra, faces with two equivalent Fe(1)La2Mg10 cuboctahedra, and faces with four equivalent Mg(1)La2Mg8Fe2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to one Mg(4), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent La(1), and two equivalent Fe(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), four equivalent Mg(1), and two equivalent La(1) atoms. La(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. Fe(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted FeLa2Mg10 cuboctahedra that share corners with six equivalent Fe(1)La2Mg10 cuboctahedra, corners with eight equivalent Mg(1)La2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(1)La2Mg8Fe2 cuboctahedra, faces with two equivalent Fe(1)La2Mg10 cuboctahedra, and faces with four equivalent Mg(1)La2Mg8Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.824
_cell_length_b   6.346
_cell_length_c   6.684
_cell_angle_alpha   118.340
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.127
_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  0.000  0.823  0.645  1.0
  La  La1  1  0.500  0.705  0.409  1.0
  Mg  Mg2  1  0.000  0.823  0.134  1.0
  Mg  Mg3  1  0.000  0.311  0.134  1.0
  Mg  Mg4  1  0.000  0.321  0.642  1.0
  Mg  Mg5  1  0.500  0.681  0.859  1.0
  Mg  Mg6  1  0.500  0.178  0.859  1.0
  Mg  Mg7  1  0.500  0.159  0.317  1.0
[/CIF]
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The compound described by Mg6LaFe 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 La(1), and two equivalent Fe(1) atoms to form distorted MgLa2Mg8Fe2 cuboctahedra that share corners with four equivalent Fe(1)La2Mg10 cuboctahedra, corners with ten equivalent Mg(1)La2Mg8Fe2 cuboctahedra, edges with two equivalent Mg(1)La2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)La2Mg10 cuboctahedra, faces with two equivalent Fe(1)La2Mg10 cuboctahedra, and faces with four equivalent Mg(1)La2Mg8Fe2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. In the third Mg site, Mg(3) is bonded in a 11-coordinate geometry to one Mg(4), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent La(1), and two equivalent Fe(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 10-coordinate geometry to two equivalent Mg(2), two equivalent Mg(3), four equivalent Mg(1), and two equivalent La(1) atoms. La(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms. Fe(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted FeLa2Mg10 cuboctahedra that share corners with six equivalent Fe(1)La2Mg10 cuboctahedra, corners with eight equivalent Mg(1)La2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(1)La2Mg8Fe2 cuboctahedra, faces with two equivalent Fe(1)La2Mg10 cuboctahedra, and faces with four equivalent Mg(1)La2Mg8Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.824
_cell_length_b   6.346
_cell_length_c   6.684
_cell_angle_alpha   118.340
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   180.127
_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  0.000  0.823  0.645  1.0
  La  La1  1  0.500  0.705  0.409  1.0
  Mg  Mg2  1  0.000  0.823  0.134  1.0
  Mg  Mg3  1  0.000  0.311  0.134  1.0
  Mg  Mg4  1  0.000  0.321  0.642  1.0
  Mg  Mg5  1  0.500  0.681  0.859  1.0
  Mg  Mg6  1  0.500  0.178  0.859  1.0
  Mg  Mg7  1  0.500  0.159  0.317  1.0
[/CIF]
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