data_Ba7Si6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.47
_cell_length_b   10.47
_cell_length_c   10.47
_cell_angle_alpha   47.96
_cell_angle_beta   47.96
_cell_angle_gamma   47.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7Si6
_chemical_formula_sum   'Ba7 Si6'
_cell_volume   579.52
_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  0.91  0.1  0.61  1.0
  Ba  Ba1  1  0.09  0.1  0.61  1.0
  Ba  Ba2  1  0.0  0.79  0.61  1.0
  Ba  Ba3  1  0.09  0.9  0.12  1.0
  Ba  Ba4  1  0.0  0.21  0.12  1.0
  Ba  Ba5  1  0.91  0.9  0.12  1.0
  Ba  Ba6  1  0.0  0.0  0.0  1.0
  Si  Si7  1  0.0  0.0  0.05  1.0
  Si  Si8  1  0.0  0.0  0.68  1.0
  Si  Si9  1  0.0  0.0  0.25  1.0
  Si  Si10  1  0.0  0.0  0.48  1.0
  Si  Si11  1  0.0  0.0  0.5  1.0
  Si  Si12  1  0.0  0.0  0.23  1.0

data_Ba7Si6
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.51
_cell_length_b   8.51
_cell_length_c   10.47
_cell_angle_alpha   66.02
_cell_angle_beta   66.02
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba7Si6
_chemical_formula_sum   'Ba7 Si6'
_cell_volume   579.52
_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  0.0  0.0  1.0
  Ba  Ba1  1  0.1  0.88  0.1  1.0
  Ba  Ba2  1  0.1  0.88  0.93  1.0
  Ba  Ba3  1  0.21  0.39  0.41  1.0
  Ba  Ba4  1  0.79  0.88  0.32  1.0
  Ba  Ba5  1  0.9  0.39  0.63  1.0
  Ba  Ba6  1  0.9  0.39  0.81  1.0
  Si  Si7  1  0.0  0.32  0.68  1.0
  Si  Si8  1  0.0  0.5  0.5  1.0
  Si  Si9  1  0.0  0.52  0.48  1.0
  Si  Si10  1  0.0  0.75  0.25  1.0
  Si  Si11  1  0.0  0.77  0.23  1.0
  Si  Si12  1  0.0  0.95  0.05  1.0

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