data_BaSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   6.58
_cell_length_c   6.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi3
_chemical_formula_sum   'Ba2 Si6'
_cell_volume   183.82
_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  0.23  0.0  0.82  1.0
  Ba  Ba1  1  0.0  0.29  0.43  1.0
  Si  Si2  1  0.0  0.0  0.91  1.0
  Si  Si3  1  0.23  0.29  0.35  1.0
  Si  Si4  1  0.23  0.38  0.69  1.0
  Si  Si5  1  0.23  0.2  0.69  1.0
  Si  Si6  1  0.0  0.67  0.56  1.0
  Si  Si7  1  0.0  0.91  0.56  1.0

data_BaSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   6.25
_cell_length_c   6.58
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi3
_chemical_formula_sum   'Ba2 Si6'
_cell_volume   183.82
_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  0.0  0.57  0.71  1.0
  Ba  Ba1  1  0.77  0.18  0.0  1.0
  Si  Si2  1  0.0  0.09  0.0  1.0
  Si  Si3  1  0.0  0.44  0.09  1.0
  Si  Si4  1  0.0  0.44  0.33  1.0
  Si  Si5  1  0.77  0.31  0.62  1.0
  Si  Si6  1  0.77  0.31  0.8  1.0
  Si  Si7  1  0.77  0.65  0.71  1.0

Ba Ba Si Si Si Si Si Si