The compound described by CaMg6Mo crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form CaMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra, corners with eight equivalent Mo(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, and faces with four equivalent Mo(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1), eight equivalent Mg(2), and two equivalent Mo(1) atoms to form distorted MgCa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, edges with four equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. Mo(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Ca(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Ca(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra. is represented by the CIF card [CIF]
data_CaMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.368
_cell_length_b   6.368
_cell_length_c   4.367
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.066
_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  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mg  Mg3  1  0.774  0.774  0.000  1.0
  Mg  Mg4  1  0.226  0.226  0.000  1.0
  Mg  Mg5  1  0.226  0.774  0.000  1.0
  Mg  Mg6  1  0.774  0.226  0.000  1.0
  Mo  Mo7  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by CaMg6Mo crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form CaMg12 cuboctahedra that share corners with four equivalent Ca(1)Mg12 cuboctahedra, corners with eight equivalent Mo(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, and faces with four equivalent Mo(1)Mg12 cuboctahedra. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ca(1), eight equivalent Mg(2), and two equivalent Mo(1) atoms to form distorted MgCa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, edges with four equivalent Ca(1)Mg12 cuboctahedra, edges with four equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Ca(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 2-coordinate geometry to two equivalent Ca(1), four equivalent Mg(1), and two equivalent Mo(1) atoms. Mo(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Ca(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Ca(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ca2Mg8Mo2 cuboctahedra. is represented by the CIF card [CIF]
data_CaMg6Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.368
_cell_length_b   6.368
_cell_length_c   4.367
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   177.066
_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  0.500  0.500  0.500  1.0
  Mg  Mg1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mg  Mg3  1  0.774  0.774  0.000  1.0
  Mg  Mg4  1  0.226  0.226  0.000  1.0
  Mg  Mg5  1  0.226  0.774  0.000  1.0
  Mg  Mg6  1  0.774  0.226  0.000  1.0
  Mo  Mo7  1  0.000  0.000  0.500  1.0
[/CIF]
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