data_Ca2MgTi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   5.37
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   102.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgTi
_chemical_formula_sum   'Ca2 Mg1 Ti1'
_cell_volume   118.53
_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  0.73  0.0  0.04  1.0
  Ca  Ca1  1  0.15  0.69  0.86  1.0
  Mg  Mg2  1  0.51  0.0  0.21  1.0
  Ti  Ti3  1  0.39  0.69  0.78  1.0

data_Ca2MgTi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.47
_cell_length_b   5.37
_cell_length_c   6.5
_cell_angle_alpha   90.0
_cell_angle_beta   102.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgTi
_chemical_formula_sum   'Ca2 Mg1 Ti1'
_cell_volume   118.53
_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  0.15  0.69  0.86  1.0
  Ca  Ca1  1  0.73  0.0  0.04  1.0
  Mg  Mg2  1  0.51  0.0  0.21  1.0
  Ti  Ti3  1  0.39  0.69  0.78  1.0

Ca Ca Mg Ti
MgCaCaTi1 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaTi1 cluster and one MgCa cluster. In the CaTi1 cluster, Ca(2) is bonded in a distorted single-bond geometry to one Ti(1) atom. The Ca(2)-Ti(1) bond length is 1.04 Å. Ti(1) is bonded in a distorted single-bond geometry to one Ca(2) atom. In the MgCa cluster, Ca(1) is bonded in a distorted single-bond geometry to one Mg(1) atom. The Ca(1)-Mg(1) bond length is 1.44 Å. Mg(1) is bonded in a distorted single-bond geometry to one Ca(1) atom.