The material described by YMg3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Y(1) atoms to form distorted MgY4Mg8 cuboctahedra that share corners with twelve equivalent Mg(1)Y4Mg8 cuboctahedra, edges with eight equivalent Mg(1)Y4Mg8 cuboctahedra, edges with eight equivalent Mg(2)Y4Mg8 cuboctahedra, edges with eight equivalent Y(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Y4Mg8 cuboctahedra, faces with four equivalent Y(1)Mg12 cuboctahedra, and faces with ten equivalent Mg(1)Y4Mg8 cuboctahedra. In the second Mg site, Mg(2) is bonded to eight equivalent Mg(1) and four equivalent Y(1) atoms to form MgY4Mg8 cuboctahedra that share corners with twelve equivalent Mg(2)Y4Mg8 cuboctahedra, edges with eight equivalent Y(1)Mg12 cuboctahedra, edges with sixteen equivalent Mg(1)Y4Mg8 cuboctahedra, faces with four equivalent Y(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Y4Mg8 cuboctahedra, and faces with eight equivalent Mg(1)Y4Mg8 cuboctahedra. Y(1) is bonded to four equivalent Mg(2) and eight equivalent Mg(1) atoms to form YMg12 cuboctahedra that share corners with twelve equivalent Y(1)Mg12 cuboctahedra, edges with eight equivalent Mg(2)Y4Mg8 cuboctahedra, edges with sixteen equivalent Mg(1)Y4Mg8 cuboctahedra, faces with four equivalent Mg(2)Y4Mg8 cuboctahedra, faces with six equivalent Y(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(1)Y4Mg8 cuboctahedra. is represented by the CIF card [CIF]
data_YMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   4.887
_cell_length_c   4.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.768
_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
  Y  Y0  1  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.000  1.0
  Mg  Mg2  1  0.500  0.000  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by YMg3 is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Y(1) atoms to form distorted MgY4Mg8 cuboctahedra that share corners with twelve equivalent Mg(1)Y4Mg8 cuboctahedra, edges with eight equivalent Mg(1)Y4Mg8 cuboctahedra, edges with eight equivalent Mg(2)Y4Mg8 cuboctahedra, edges with eight equivalent Y(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Y4Mg8 cuboctahedra, faces with four equivalent Y(1)Mg12 cuboctahedra, and faces with ten equivalent Mg(1)Y4Mg8 cuboctahedra. In the second Mg site, Mg(2) is bonded to eight equivalent Mg(1) and four equivalent Y(1) atoms to form MgY4Mg8 cuboctahedra that share corners with twelve equivalent Mg(2)Y4Mg8 cuboctahedra, edges with eight equivalent Y(1)Mg12 cuboctahedra, edges with sixteen equivalent Mg(1)Y4Mg8 cuboctahedra, faces with four equivalent Y(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Y4Mg8 cuboctahedra, and faces with eight equivalent Mg(1)Y4Mg8 cuboctahedra. Y(1) is bonded to four equivalent Mg(2) and eight equivalent Mg(1) atoms to form YMg12 cuboctahedra that share corners with twelve equivalent Y(1)Mg12 cuboctahedra, edges with eight equivalent Mg(2)Y4Mg8 cuboctahedra, edges with sixteen equivalent Mg(1)Y4Mg8 cuboctahedra, faces with four equivalent Mg(2)Y4Mg8 cuboctahedra, faces with six equivalent Y(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(1)Y4Mg8 cuboctahedra. is represented by the CIF card [CIF]
data_YMg3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.887
_cell_length_b   4.887
_cell_length_c   4.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.768
_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
  Y  Y0  1  0.000  0.000  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.000  1.0
  Mg  Mg2  1  0.500  0.000  0.000  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
[/CIF]
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