The structure described by Ca5Mg crystallizes in the hexagonal P-62m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Ca(2), six equivalent Ca(1), and two equivalent Mg(1) atoms to form distorted CaCa10Mg2 cuboctahedra that share corners with eighteen equivalent Ca(1)Ca10Mg2 cuboctahedra, edges with four equivalent Mg(1)Ca12 cuboctahedra, edges with six equivalent Ca(1)Ca10Mg2 cuboctahedra, edges with eight equivalent Ca(2)Ca9Mg3 cuboctahedra, faces with four equivalent Mg(1)Ca12 cuboctahedra, faces with eight equivalent Ca(1)Ca10Mg2 cuboctahedra, and faces with eight equivalent Ca(2)Ca9Mg3 cuboctahedra. In the second Ca site, Ca(2) is bonded to three equivalent Ca(2), six equivalent Ca(1), and three equivalent Mg(1) atoms to form CaCa9Mg3 cuboctahedra that share corners with nine equivalent Ca(2)Ca9Mg3 cuboctahedra, corners with nine equivalent Mg(1)Ca12 cuboctahedra, edges with six equivalent Ca(2)Ca9Mg3 cuboctahedra, edges with twelve equivalent Ca(1)Ca10Mg2 cuboctahedra, faces with three equivalent Mg(1)Ca12 cuboctahedra, faces with five equivalent Ca(2)Ca9Mg3 cuboctahedra, and faces with twelve equivalent Ca(1)Ca10Mg2 cuboctahedra. Mg(1) is bonded to six equivalent Ca(1) and six equivalent Ca(2) atoms to form MgCa12 cuboctahedra that share corners with eighteen equivalent Ca(2)Ca9Mg3 cuboctahedra, edges with six equivalent Mg(1)Ca12 cuboctahedra, edges with twelve equivalent Ca(1)Ca10Mg2 cuboctahedra, faces with two equivalent Mg(1)Ca12 cuboctahedra, faces with six equivalent Ca(2)Ca9Mg3 cuboctahedra, and faces with twelve equivalent Ca(1)Ca10Mg2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.607
_cell_length_b   6.607
_cell_length_c   6.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   234.746
_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
  Ca  Ca0  1  0.678  0.000  0.500  1.0
  Ca  Ca1  1  0.322  0.322  0.500  1.0
  Ca  Ca2  1  0.000  0.678  0.500  1.0
  Ca  Ca3  1  0.667  0.333  0.000  1.0
  Ca  Ca4  1  0.333  0.667  0.000  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Ca5Mg crystallizes in the hexagonal P-62m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to four equivalent Ca(2), six equivalent Ca(1), and two equivalent Mg(1) atoms to form distorted CaCa10Mg2 cuboctahedra that share corners with eighteen equivalent Ca(1)Ca10Mg2 cuboctahedra, edges with four equivalent Mg(1)Ca12 cuboctahedra, edges with six equivalent Ca(1)Ca10Mg2 cuboctahedra, edges with eight equivalent Ca(2)Ca9Mg3 cuboctahedra, faces with four equivalent Mg(1)Ca12 cuboctahedra, faces with eight equivalent Ca(1)Ca10Mg2 cuboctahedra, and faces with eight equivalent Ca(2)Ca9Mg3 cuboctahedra. In the second Ca site, Ca(2) is bonded to three equivalent Ca(2), six equivalent Ca(1), and three equivalent Mg(1) atoms to form CaCa9Mg3 cuboctahedra that share corners with nine equivalent Ca(2)Ca9Mg3 cuboctahedra, corners with nine equivalent Mg(1)Ca12 cuboctahedra, edges with six equivalent Ca(2)Ca9Mg3 cuboctahedra, edges with twelve equivalent Ca(1)Ca10Mg2 cuboctahedra, faces with three equivalent Mg(1)Ca12 cuboctahedra, faces with five equivalent Ca(2)Ca9Mg3 cuboctahedra, and faces with twelve equivalent Ca(1)Ca10Mg2 cuboctahedra. Mg(1) is bonded to six equivalent Ca(1) and six equivalent Ca(2) atoms to form MgCa12 cuboctahedra that share corners with eighteen equivalent Ca(2)Ca9Mg3 cuboctahedra, edges with six equivalent Mg(1)Ca12 cuboctahedra, edges with twelve equivalent Ca(1)Ca10Mg2 cuboctahedra, faces with two equivalent Mg(1)Ca12 cuboctahedra, faces with six equivalent Ca(2)Ca9Mg3 cuboctahedra, and faces with twelve equivalent Ca(1)Ca10Mg2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca5Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.607
_cell_length_b   6.607
_cell_length_c   6.210
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   234.746
_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
  Ca  Ca0  1  0.678  0.000  0.500  1.0
  Ca  Ca1  1  0.322  0.322  0.500  1.0
  Ca  Ca2  1  0.000  0.678  0.500  1.0
  Ca  Ca3  1  0.667  0.333  0.000  1.0
  Ca  Ca4  1  0.333  0.667  0.000  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
[/CIF]
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