The structure described by CsMg6Ti crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a 14-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); and eight Mg(2,2) atoms. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Cs(1); two equivalent Mg(1); and eight Mg(2,2) atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Ti(1) atoms. In the third Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Ti(1) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight Mg(2,2) atoms. is represented by the CIF card [CIF]
data_CsMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.003
_cell_length_b   8.003
_cell_length_c   3.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.584
_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
  Cs  Cs0  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  0.792  0.208  0.000  1.0
  Mg  Mg4  1  0.208  0.792  0.000  1.0
  Mg  Mg5  1  0.792  0.792  0.000  1.0
  Mg  Mg6  1  0.208  0.208  0.000  1.0
  Ti  Ti7  1  0.000  0.000  0.500  1.0
[/CIF]
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The structure described by CsMg6Ti crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a 14-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); and eight Mg(2,2) atoms. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Cs(1); two equivalent Mg(1); and eight Mg(2,2) atoms to form a mixture of corner and face-sharing MgCs2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Ti(1) atoms. In the third Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Cs(1); four equivalent Mg(1); four Mg(2,2); and two equivalent Ti(1) atoms. Ti(1) is bonded in a body-centered cubic geometry to eight Mg(2,2) atoms. is represented by the CIF card [CIF]
data_CsMg6Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.003
_cell_length_b   8.003
_cell_length_c   3.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   219.584
_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
  Cs  Cs0  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  0.792  0.208  0.000  1.0
  Mg  Mg4  1  0.208  0.792  0.000  1.0
  Mg  Mg5  1  0.792  0.792  0.000  1.0
  Mg  Mg6  1  0.208  0.208  0.000  1.0
  Ti  Ti7  1  0.000  0.000  0.500  1.0
[/CIF]
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