data_Ba2TiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   8.91
_cell_angle_alpha   102.5
_cell_angle_beta   102.5
_cell_angle_gamma   59.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiSi
_chemical_formula_sum   'Ba2 Ti1 Si1'
_cell_volume   149.92
_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  0.11  0.0  0.87  1.0
  Ba  Ba1  1  0.16  0.0  0.61  1.0
  Ti  Ti3  1  0.36  0.0  0.26  1.0
  Si  Si2  1  0.77  0.0  0.2  1.0

data_Ba2TiSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.45
_cell_length_b   4.5
_cell_length_c   8.91
_cell_angle_alpha   102.5
_cell_angle_beta   90.0
_cell_angle_gamma   119.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TiSi
_chemical_formula_sum   'Ba2 Ti1 Si1'
_cell_volume   149.92
_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  0.84  0.39  1.0
  Ba  Ba1  1  0.0  0.89  0.13  1.0
  Ti  Ti2  1  0.0  0.64  0.74  1.0
  Si  Si3  1  0.0  0.23  0.8  1.0

Ba Ba Ti Si