data_Ba2TiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiSi
_chemical_formula_sum   'Ba2 Ti1 Si1'
_cell_volume   125.43
_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  0.53  0.0  0.45  1.0
  Ba  Ba1  1  0.0  0.53  0.45  1.0
  Ti  Ti3  1  0.53  0.53  0.0  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0

data_Ba2TiSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.16
_cell_length_b   7.16
_cell_length_c   4.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2TiSi
_chemical_formula_sum   'Ba4 Ti2 Si2'
_cell_volume   250.87
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.26  0.26  0.45  1.0
  Ti  Ti1  2  0.03  0.5  0.0  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

Ba Ba Ti Si
Ba Ba Ti Si 0 1 o - o 0 1 o o o 0 1 + - o 0 1 + o o 0 3 o o o 0 3 o o + 0 3 + o o 0 3 + o + 0 2 o - o 0 2 o - + 0 2 o o o 0 2 o o + 1 2 - o o 1 2 - o + 1 2 o o o 1 2 o o + 1 3 o o o 1 3 o o + 1 3 o + o 1 3 o + + 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 
Ba2TiSi crystallizes in the monoclinic Cm space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent Ba(1), four equivalent Ti(1), and four equivalent Si(1) atoms. There are a spread of Ba(1)-Ba(1) bond distances ranging from 3.36-3.79 Å. There are a spread of Ba(1)-Ti(1) bond distances ranging from 3.24-3.80 Å. There are a spread of Ba(1)-Si(1) bond distances ranging from 3.24-3.80 Å. Ti(1) is bonded in a 9-coordinate geometry to eight equivalent Ba(1) and one Si(1) atom. The Ti(1)-Si(1) bond length is 3.36 Å. Si(1) is bonded in a 9-coordinate geometry to eight equivalent Ba(1) and one Ti(1) atom.