data_Ba2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.98
_cell_length_b   7.98
_cell_length_c   8.63
_cell_angle_alpha   105.74
_cell_angle_beta   105.74
_cell_angle_gamma   29.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2Si
_chemical_formula_sum   'Ba4 Si2'
_cell_volume   256.32
_cell_formula_units_Z   2
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  0.19  0.0  0.65  1.0
  Ba  Ba1  1  0.64  0.0  0.82  1.0
  Ba  Ba2  1  0.86  0.0  0.64  1.0
  Ba  Ba3  1  0.4  0.0  0.47  1.0
  Si  Si4  1  0.45  0.0  0.09  1.0
  Si  Si5  1  0.59  0.0  0.2  1.0

data_Ba2Si
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.0
_cell_length_b   7.98
_cell_length_c   8.63
_cell_angle_alpha   105.74
_cell_angle_beta   90.0
_cell_angle_gamma   104.51
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2Si
_chemical_formula_sum   'Ba4 Si2'
_cell_volume   256.32
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.0  0.12  0.17  1.0
  Ba  Ba1  2  0.0  0.33  1.0  1.0
  Si  Si2  2  0.0  0.07  0.55  1.0

Ba Ba Ba Ba Si Si