# generated using pymatgen
data_Ba2NiIrI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.33223016
_cell_length_b   4.33223195
_cell_length_c   9.59302630
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999372
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NiIrI
_chemical_formula_sum   'Ba2 Ni1 Ir1 I1'
_cell_volume   155.92276119
_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  0.00000000  0.00000000  0.21808744  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.78191256  1.0
  Ni  Ni2  1  0.66666700  0.33333300  0.00000000  1.0
  Ir  Ir3  1  0.33333300  0.66666700  0.00000000  1.0
  I  I4  1  0.66666700  0.33333300  0.50000000  1.0