# generated using pymatgen
data_NdIrI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35010280
_cell_length_b   4.35010332
_cell_length_c   12.04912494
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002597
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdIrI
_chemical_formula_sum   'Nd2 Ir2 I2'
_cell_volume   197.46272150
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.15533558  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.84466442  1.0
  Ir  Ir2  1  0.33333300  0.66666700  0.99662831  1.0
  Ir  Ir3  1  0.66666700  0.33333300  0.00337169  1.0
  I  I4  1  0.66666700  0.33333300  0.66791302  1.0
  I  I5  1  0.33333300  0.66666700  0.33208698  1.0