data_BaTi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73
_cell_length_b   6.73
_cell_length_c   6.73
_cell_angle_alpha   151.59
_cell_angle_beta   146.23
_cell_angle_gamma   44.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2
_chemical_formula_sum   'Ba1 Ti2'
_cell_volume   80.45
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.0  0.0  0.82  1.0
  Ti  Ti2  1  0.0  0.0  0.64  1.0

data_BaTi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.91
_cell_length_c   6.73
_cell_angle_alpha   106.89
_cell_angle_beta   104.2
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTi2
_chemical_formula_sum   'Ba1 Ti2'
_cell_volume   80.45
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.18  0.18  0.18  1.0
  Ti  Ti2  1  0.36  0.36  0.36  1.0

Ba Ti Ti
Ba Ti Ti 0 1 o o - 1 2 o o o 