data_BaLaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   5.46
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaTi2
_chemical_formula_sum   'Ba1 La1 Ti2'
_cell_volume   115.29
_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  0.86  0.86  0.86  1.0
  La  La1  1  0.79  0.79  0.79  1.0
  Ti  Ti2  1  0.0  0.0  0.0  1.0
  Ti  Ti3  1  0.93  0.93  0.93  1.0

data_BaLaTi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.46
_cell_length_b   5.46
_cell_length_c   13.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaLaTi2
_chemical_formula_sum   'Ba3 La3 Ti6'
_cell_volume   345.88
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.14  1.0
  La  La1  3  0.0  0.0  0.21  1.0
  Ti  Ti2  3  0.0  0.0  0.0  1.0
  Ti  Ti3  3  0.0  0.0  0.07  1.0

Ba La Ti Ti
BaLaTi2 crystallizes in the trigonal R3m space group. Ba(1) is bonded in a linear geometry to one La(1) and one Ti(2) atom. The Ba(1)-La(1) bond length is 0.92 Å. The Ba(1)-Ti(2) bond length is 0.92 Å. La(1) is bonded in a single-bond geometry to one Ba(1) and three equivalent Ti(1) atoms. All La(1)-Ti(1) bond lengths are 3.59 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to three equivalent La(1) and one Ti(2) atom to form distorted corner-sharing TiLa3Ti tetrahedra. The Ti(1)-Ti(2) bond length is 0.92 Å. In the second Ti site, Ti(2) is bonded in a distorted linear geometry to one Ba(1) and one Ti(1) atom.