# generated using pymatgen
data_Ba2SI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64026425
_cell_length_b   4.63495878
_cell_length_c   16.50954216
_cell_angle_alpha   81.96801347
_cell_angle_beta   89.99530296
_cell_angle_gamma   120.03510758
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SI
_chemical_formula_sum   'Ba4 S2 I2'
_cell_volume   303.36503347
_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  0.61725196  0.23451153  0.14817359  1.0
  Ba  Ba1  1  0.11775025  0.23549974  0.64679237  1.0
  Ba  Ba2  1  0.88224975  0.76450026  0.35320763  1.0
  Ba  Ba3  1  0.38274804  0.76548847  0.85182641  1.0
  S  S4  1  0.24981350  0.49962700  0.25081877  1.0
  S  S5  1  0.75018650  0.50037300  0.74918123  1.0
  I  I6  1  0.50000000  0.00000000  0.50000000  1.0
  I  I7  1  0.00000000  0.00000000  0.00000000  1.0