data_BaSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.89
_cell_angle_alpha   109.08
_cell_angle_beta   109.08
_cell_angle_gamma   39.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi
_chemical_formula_sum   'Ba3 Si3'
_cell_volume   201.72
_cell_formula_units_Z   3
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  1.0  0.0  0.71  1.0
  Ba  Ba1  1  0.25  0.0  0.42  1.0
  Ba  Ba2  1  0.98  0.0  0.4  1.0
  Si  Si3  1  0.72  0.0  0.47  1.0
  Si  Si4  1  0.14  0.0  0.51  1.0
  Si  Si5  1  0.24  0.0  0.64  1.0

data_BaSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.76
_cell_length_b   6.89
_cell_length_c   6.98
_cell_angle_alpha   109.08
_cell_angle_beta   109.93
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi
_chemical_formula_sum   'Ba3 Si3'
_cell_volume   201.72
_cell_formula_units_Z   3
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  0.4  0.98  1.0
  Ba  Ba1  1  0.0  0.42  0.25  1.0
  Ba  Ba2  1  0.0  0.71  1.0  1.0
  Si  Si3  1  0.0  0.47  0.72  1.0
  Si  Si4  1  0.0  0.51  0.14  1.0
  Si  Si5  1  0.0  0.64  0.24  1.0

Ba Ba Ba Si Si Si