The material described by CaMg6Bi crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Bi(1) atoms to form CaMg10Bi2 cuboctahedra that share corners with four equivalent Mg(2)Ca2Mg10 cuboctahedra, corners with six equivalent Ca(1)Mg10Bi2 cuboctahedra, edges with two equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with four equivalent Bi(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Bi(1)Ca2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg10Bi2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent Ca(1)Mg10Bi2 cuboctahedra, corners with six equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with two equivalent Ca(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Ca(1)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, and faces with six equivalent Bi(1)Ca2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Bi(1) atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Bi2 cuboctahedra, edges with two equivalent Bi(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ca2Mg10 cuboctahedra, and faces with six equivalent Ca(1)Mg10Bi2 cuboctahedra. Bi(1) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form BiCa2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Ca2Mg10 cuboctahedra, edges with two equivalent Mg(4)Mg10Bi2 cuboctahedra, edges with four equivalent Ca(1)Mg10Bi2 cuboctahedra, faces with two equivalent Ca(1)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ca2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Ca2Mg10 cuboctahedra. is represented by the CIF card [CIF]
data_CaMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   6.673
_cell_length_c   6.673
_cell_angle_alpha   118.710
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.966
_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
  Bi  Bi0  1  0.500  0.334  0.666  1.0
  Ca  Ca1  1  0.000  0.169  0.831  1.0
  Mg  Mg2  1  0.000  0.679  0.837  1.0
  Mg  Mg3  1  1.000  0.163  0.321  1.0
  Mg  Mg4  1  0.000  0.663  0.337  1.0
  Mg  Mg5  1  0.500  0.818  0.658  1.0
  Mg  Mg6  1  0.500  0.342  0.182  1.0
  Mg  Mg7  1  0.500  0.832  0.168  1.0
[/CIF]
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The material described by CaMg6Bi crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Bi(1) atoms to form CaMg10Bi2 cuboctahedra that share corners with four equivalent Mg(2)Ca2Mg10 cuboctahedra, corners with six equivalent Ca(1)Mg10Bi2 cuboctahedra, edges with two equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with four equivalent Bi(1)Ca2Mg10 cuboctahedra, faces with two equivalent Ca(1)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Bi(1)Ca2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg10Bi2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent Ca(1)Mg10Bi2 cuboctahedra, corners with six equivalent Mg(2)Ca2Mg10 cuboctahedra, edges with two equivalent Ca(1)Mg10Bi2 cuboctahedra, edges with four equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Ca(1)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, and faces with six equivalent Bi(1)Ca2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and two equivalent Bi(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Bi(1) atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Ca2Mg10 cuboctahedra, corners with six equivalent Mg(4)Mg10Bi2 cuboctahedra, edges with two equivalent Bi(1)Ca2Mg10 cuboctahedra, edges with four equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(2)Ca2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ca2Mg10 cuboctahedra, and faces with six equivalent Ca(1)Mg10Bi2 cuboctahedra. Bi(1) is bonded to two equivalent Ca(1), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form BiCa2Mg10 cuboctahedra that share corners with four equivalent Mg(4)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Ca2Mg10 cuboctahedra, edges with two equivalent Mg(4)Mg10Bi2 cuboctahedra, edges with four equivalent Ca(1)Mg10Bi2 cuboctahedra, faces with two equivalent Ca(1)Mg10Bi2 cuboctahedra, faces with two equivalent Mg(4)Mg10Bi2 cuboctahedra, faces with two equivalent Bi(1)Ca2Mg10 cuboctahedra, and faces with six equivalent Mg(2)Ca2Mg10 cuboctahedra. is represented by the CIF card [CIF]
data_CaMg6Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.274
_cell_length_b   6.673
_cell_length_c   6.673
_cell_angle_alpha   118.710
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.966
_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
  Bi  Bi0  1  0.500  0.334  0.666  1.0
  Ca  Ca1  1  0.000  0.169  0.831  1.0
  Mg  Mg2  1  0.000  0.679  0.837  1.0
  Mg  Mg3  1  1.000  0.163  0.321  1.0
  Mg  Mg4  1  0.000  0.663  0.337  1.0
  Mg  Mg5  1  0.500  0.818  0.658  1.0
  Mg  Mg6  1  0.500  0.342  0.182  1.0
  Mg  Mg7  1  0.500  0.832  0.168  1.0
[/CIF]
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