data_BaAlSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAlSi2
_chemical_formula_sum   'Ba1 Al1 Si2'
_cell_volume   91.19
_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  Ba1  1  0.77  0.77  0.54  1.0
  Al  Al0  1  0.0  0.0  0.07  1.0
  Si  Si2  1  0.0  0.0  0.63  1.0
  Si  Si3  1  0.77  0.77  0.66  1.0

data_BaAlSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   7.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaAlSi2
_chemical_formula_sum   'Ba2 Al2 Si4'
_cell_volume   182.38
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.27  0.5  0.54  1.0
  Al  Al1  2  0.0  0.0  0.07  1.0
  Si  Si2  2  0.0  0.0  0.63  1.0
  Si  Si3  2  0.27  0.5  0.66  1.0

Ba Al Si Si
Ba Al Si Si 0 3 o o o 0 1 + + + 0 1 + + o 0 2 + + o 1 3 - - - 1 1 + o o 1 1 o + o 1 2 o o - 2 3 - - o 