data_BaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   6.59
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   145.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSi2
_chemical_formula_sum   'Ba2 Si4'
_cell_volume   172.59
_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  0.03  0.42  0.95  1.0
  Ba  Ba1  1  0.03  0.58  0.65  1.0
  Si  Si2  1  0.03  0.57  0.95  1.0
  Si  Si3  1  0.03  0.41  0.95  1.0
  Si  Si4  1  0.03  0.59  0.65  1.0
  Si  Si5  1  0.03  0.43  0.65  1.0

data_BaSi2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.06
_cell_length_b   6.59
_cell_length_c   6.76
_cell_angle_alpha   90.0
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaSi2
_chemical_formula_sum   'Ba2 Si4'
_cell_volume   172.59
_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  0.42  0.85  0.92  1.0
  Si  Si1  2  0.41  0.85  0.91  1.0
  Si  Si2  2  0.43  0.15  0.93  1.0

Ba Ba Si Si Si Si
Ba Ba Si Si Si Si 0 3 o o o 0 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 4 5 o o o 