The material described by Mg6CeTi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ce(1), and two equivalent Ti(1) atoms to form MgCe2Mg8Ti2 cuboctahedra that share corners with four equivalent Ce(1)Mg10Ti2 cuboctahedra, corners with four equivalent Ti(1)Ce2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, edges with two equivalent Ce(1)Mg10Ti2 cuboctahedra, edges with two equivalent Ti(1)Ce2Mg10 cuboctahedra, faces with two equivalent Ce(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ce(1), and two equivalent Ti(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ce(1) atoms. Ce(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted CeMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Ce2Mg10 cuboctahedra, corners with six equivalent Ce(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, edges with two equivalent Ti(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, faces with two equivalent Ce(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ce(1) atoms to form distorted TiCe2Mg10 cuboctahedra that share corners with four equivalent Ce(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Ce2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, edges with two equivalent Ce(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, faces with two equivalent Ce(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra. is represented by the CIF file [CIF]
data_CeMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   6.028
_cell_length_c   6.669
_cell_angle_alpha   116.867
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.756
_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
  Ce  Ce0  1  0.500  0.678  0.356  1.0
  Mg  Mg1  1  0.500  0.674  0.850  1.0
  Mg  Mg2  1  0.500  0.176  0.850  1.0
  Mg  Mg3  1  0.000  0.835  0.156  1.0
  Mg  Mg4  1  0.000  0.322  0.156  1.0
  Mg  Mg5  1  0.000  0.312  0.624  1.0
  Mg  Mg6  1  0.000  0.837  0.675  1.0
  Ti  Ti7  1  0.500  0.166  0.332  1.0
[/CIF]
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The material described by Mg6CeTi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ce(1), and two equivalent Ti(1) atoms to form MgCe2Mg8Ti2 cuboctahedra that share corners with four equivalent Ce(1)Mg10Ti2 cuboctahedra, corners with four equivalent Ti(1)Ce2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, edges with two equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, edges with two equivalent Ce(1)Mg10Ti2 cuboctahedra, edges with two equivalent Ti(1)Ce2Mg10 cuboctahedra, faces with two equivalent Ce(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ce(1), and two equivalent Ti(1) atoms. In the third Mg site, Mg(3) is bonded in a 10-coordinate geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms. In the fourth Mg site, Mg(4) is bonded in a 12-coordinate geometry to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ce(1) atoms. Ce(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted CeMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Ce2Mg10 cuboctahedra, corners with six equivalent Ce(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, edges with two equivalent Ti(1)Ce2Mg10 cuboctahedra, edges with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, faces with two equivalent Ce(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ce(1) atoms to form distorted TiCe2Mg10 cuboctahedra that share corners with four equivalent Ce(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Ce2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, edges with two equivalent Ce(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra, faces with two equivalent Ce(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Ce2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Ce2Mg8Ti2 cuboctahedra. is represented by the CIF file [CIF]
data_CeMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.208
_cell_length_b   6.028
_cell_length_c   6.669
_cell_angle_alpha   116.867
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.756
_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
  Ce  Ce0  1  0.500  0.678  0.356  1.0
  Mg  Mg1  1  0.500  0.674  0.850  1.0
  Mg  Mg2  1  0.500  0.176  0.850  1.0
  Mg  Mg3  1  0.000  0.835  0.156  1.0
  Mg  Mg4  1  0.000  0.322  0.156  1.0
  Mg  Mg5  1  0.000  0.312  0.624  1.0
  Mg  Mg6  1  0.000  0.837  0.675  1.0
  Ti  Ti7  1  0.500  0.166  0.332  1.0
[/CIF]
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