The material described by Mg3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to eight equivalent Mg(1) and four equivalent Er(1) atoms to form MgEr4Mg8 cuboctahedra that share corners with four equivalent Er(1)Mg12 cuboctahedra; corners with fourteen equivalent Mg(1)Er4Mg8 cuboctahedra; edges with six equivalent Er(1)Mg12 cuboctahedra; edges with twelve equivalent Mg(1)Er4Mg8 cuboctahedra; faces with four equivalent Er(1)Mg12 cuboctahedra; and faces with sixteen Mg(1,1)Er4Mg8 cuboctahedra. In the second Mg site, Mg(1) is bonded to eight equivalent Mg(1) and four equivalent Er(1) atoms to form MgEr4Mg8 cuboctahedra that share corners with four equivalent Er(1)Mg12 cuboctahedra; corners with fourteen Mg(1,1)Er4Mg8 cuboctahedra; edges with six equivalent Er(1)Mg12 cuboctahedra; edges with twelve equivalent Mg(1)Er4Mg8 cuboctahedra; faces with four equivalent Er(1)Mg12 cuboctahedra; and faces with sixteen Mg(1,1)Er4Mg8 cuboctahedra. Er(1) is bonded to twelve Mg(1,1) atoms to form ErMg12 cuboctahedra that share corners with six equivalent Er(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Er4Mg8 cuboctahedra; edges with eighteen Mg(1,1)Er4Mg8 cuboctahedra; faces with eight equivalent Er(1)Mg12 cuboctahedra; and faces with twelve Mg(1,1)Er4Mg8 cuboctahedra. is represented by the CIF card [CIF]
data_ErMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.613
_cell_length_b   6.613
_cell_length_c   5.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   194.956
_cell_formula_units_Z   2
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
  Er  Er0  1  0.667  0.333  0.250  1.0
  Er  Er1  1  0.333  0.667  0.750  1.0
  Mg  Mg2  1  0.164  0.328  0.250  1.0
  Mg  Mg3  1  0.164  0.836  0.250  1.0
  Mg  Mg4  1  0.672  0.836  0.250  1.0
  Mg  Mg5  1  0.328  0.164  0.750  1.0
  Mg  Mg6  1  0.836  0.164  0.750  1.0
  Mg  Mg7  1  0.836  0.672  0.750  1.0
[/CIF]
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The material described by Mg3Er is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to eight equivalent Mg(1) and four equivalent Er(1) atoms to form MgEr4Mg8 cuboctahedra that share corners with four equivalent Er(1)Mg12 cuboctahedra; corners with fourteen equivalent Mg(1)Er4Mg8 cuboctahedra; edges with six equivalent Er(1)Mg12 cuboctahedra; edges with twelve equivalent Mg(1)Er4Mg8 cuboctahedra; faces with four equivalent Er(1)Mg12 cuboctahedra; and faces with sixteen Mg(1,1)Er4Mg8 cuboctahedra. In the second Mg site, Mg(1) is bonded to eight equivalent Mg(1) and four equivalent Er(1) atoms to form MgEr4Mg8 cuboctahedra that share corners with four equivalent Er(1)Mg12 cuboctahedra; corners with fourteen Mg(1,1)Er4Mg8 cuboctahedra; edges with six equivalent Er(1)Mg12 cuboctahedra; edges with twelve equivalent Mg(1)Er4Mg8 cuboctahedra; faces with four equivalent Er(1)Mg12 cuboctahedra; and faces with sixteen Mg(1,1)Er4Mg8 cuboctahedra. Er(1) is bonded to twelve Mg(1,1) atoms to form ErMg12 cuboctahedra that share corners with six equivalent Er(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Er4Mg8 cuboctahedra; edges with eighteen Mg(1,1)Er4Mg8 cuboctahedra; faces with eight equivalent Er(1)Mg12 cuboctahedra; and faces with twelve Mg(1,1)Er4Mg8 cuboctahedra. is represented by the CIF card [CIF]
data_ErMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.613
_cell_length_b   6.613
_cell_length_c   5.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   194.956
_cell_formula_units_Z   2
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
  Er  Er0  1  0.667  0.333  0.250  1.0
  Er  Er1  1  0.333  0.667  0.750  1.0
  Mg  Mg2  1  0.164  0.328  0.250  1.0
  Mg  Mg3  1  0.164  0.836  0.250  1.0
  Mg  Mg4  1  0.672  0.836  0.250  1.0
  Mg  Mg5  1  0.328  0.164  0.750  1.0
  Mg  Mg6  1  0.836  0.164  0.750  1.0
  Mg  Mg7  1  0.836  0.672  0.750  1.0
[/CIF]
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