data_BaSi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi3
_chemical_formula_sum   'Ba4 Si12'
_cell_volume   375.86
_cell_formula_units_Z   4
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  0.89  1.0
  Ba  Ba1  1  0.0  0.0  0.0  1.0
  Ba  Ba2  1  0.33  0.92  0.34  1.0
  Ba  Ba3  1  0.0  0.85  0.45  1.0
  Si  Si4  1  0.33  0.88  0.89  1.0
  Si  Si5  1  0.33  0.88  0.0  1.0
  Si  Si6  1  0.67  0.88  0.89  1.0
  Si  Si7  1  0.33  0.0  0.89  1.0
  Si  Si8  1  0.33  0.0  0.0  1.0
  Si  Si9  1  0.67  0.88  0.0  1.0
  Si  Si10  1  0.21  0.54  0.34  1.0
  Si  Si11  1  0.12  0.23  0.45  1.0
  Si  Si12  1  0.79  0.54  0.34  1.0
  Si  Si13  1  0.0  0.45  0.34  1.0
  Si  Si14  1  0.33  0.32  0.45  1.0
  Si  Si15  1  0.54  0.23  0.45  1.0

data_BaSi3
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   9.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi3
_chemical_formula_sum   'Ba4 Si12'
_cell_volume   375.86
_cell_formula_units_Z   4
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
  Ba  Ba1  1  0.0  0.0  0.89  1.0
  Ba  Ba2  1  0.0  0.85  0.45  1.0
  Ba  Ba3  1  0.33  0.92  0.34  1.0
  Si  Si4  1  0.0  0.45  0.34  1.0
  Si  Si5  1  0.12  0.23  0.45  1.0
  Si  Si6  1  0.21  0.54  0.34  1.0
  Si  Si7  1  0.33  0.0  0.0  1.0
  Si  Si8  1  0.33  0.0  0.89  1.0
  Si  Si9  1  0.33  0.32  0.45  1.0
  Si  Si10  1  0.33  0.88  0.0  1.0
  Si  Si11  1  0.33  0.88  0.89  1.0
  Si  Si12  1  0.54  0.23  0.45  1.0
  Si  Si13  1  0.67  0.88  0.0  1.0
  Si  Si14  1  0.67  0.88  0.89  1.0
  Si  Si15  1  0.79  0.54  0.34  1.0

Ba Ba Ba Ba Si Si Si Si Si Si Si Si Si Si Si Si