# generated using pymatgen
data_Ba2AlSiI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41205236
_cell_length_b   4.41205398
_cell_length_c   20.16347909
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001768
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2AlSiI
_chemical_formula_sum   'Ba4 Al2 Si2 I2'
_cell_volume   339.92061042
_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  0.00000000  0.00000000  0.37964461  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.87964461  1.0
  Ba  Ba2  1  0.00000000  0.00000000  0.62067837  1.0
  Ba  Ba3  1  0.00000000  0.00000000  0.12067837  1.0
  Al  Al4  1  0.33333300  0.66666700  0.50927329  1.0
  Al  Al5  1  0.66666700  0.33333300  0.00927329  1.0
  Si  Si6  1  0.66666700  0.33333300  0.48954160  1.0
  Si  Si7  1  0.33333300  0.66666700  0.98954160  1.0
  I  I8  1  0.33333300  0.66666700  0.25086213  1.0
  I  I9  1  0.66666700  0.33333300  0.75086213  1.0