data_BaMg2Ti
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28
_cell_length_b   5.16
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   96.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ti
_chemical_formula_sum   'Ba1 Mg2 Ti1'
_cell_volume   113.89
_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
  Ba  Ba0  1  0.35  0.58  0.12  1.0
  Mg  Mg1  1  0.85  0.0  0.28  1.0
  Mg  Mg2  1  0.63  0.58  0.9  1.0
  Ti  Ti3  1  0.21  0.0  0.81  1.0

data_BaMg2Ti
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.16
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   96.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg2Ti
_chemical_formula_sum   'Ba1 Mg2 Ti1'
_cell_volume   113.89
_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
  Ba  Ba0  1  0.35  0.58  0.12  1.0
  Mg  Mg1  1  0.63  0.58  0.9  1.0
  Mg  Mg2  1  0.85  0.0  0.28  1.0
  Ti  Ti3  1  0.21  0.0  0.81  1.0

Ba Mg Mg Ti
Ba Mg Mg Ti 0 2 o o - 0 1 o + o 0 1 o o o 0 1 - + o 0 1 - o o 0 3 o + - 1 2 o - - 1 3 o o - 1 3 + o - 1 3 + o o 1 1 + o o 2 3 + + o 2 3 o + o 2 3 o o o 3 3 + o o 
BaMg2Ti crystallizes in the triclinic P1 space group. Ba(1) is bonded in a distorted single-bond geometry to one Mg(2), four equivalent Mg(1), and two equivalent Ti(1) atoms. The Ba(1)-Mg(2) bond length is 1.79 Å. There are a spread of Ba(1)-Mg(1) bond distances ranging from 2.85-3.65 Å. There is one shorter (3.01 Å) and one longer (3.64 Å) Ba(1)-Ti(1) bond length. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1), two equivalent Mg(1), and three equivalent Ti(1) atoms. Both Mg(1)-Mg(1) bond lengths are 3.28 Å. There are a spread of Mg(1)-Ti(1) bond distances ranging from 3.52-3.66 Å. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to one Ba(1) and four equivalent Ti(1) atoms. There are a spread of Mg(2)-Ti(1) bond distances ranging from 2.61-3.64 Å. Ti(1) is bonded in a 11-coordinate geometry to two equivalent Ba(1), three equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms. Both Ti(1)-Ti(1) bond lengths are 3.28 Å.