# generated using pymatgen
data_NbI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.41643209
_cell_length_b   7.40146972
_cell_length_c   6.68892036
_cell_angle_alpha   90.61441830
_cell_angle_beta   89.78766454
_cell_angle_gamma   119.99708451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbI3
_chemical_formula_sum   'Nb2 I6'
_cell_volume   317.97036197
_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
  Nb  Nb0  1  -0.00000000  -0.00000000  0.00000000  1.0
  Nb  Nb1  1  -0.00000000  -0.00000000  0.50000000  1.0
  I  I2  1  0.69108400  0.00194686  0.74777972  1.0
  I  I3  1  -0.00010854  0.31124852  0.24924458  1.0
  I  I4  1  0.30891600  -0.00194686  0.25222028  1.0
  I  I5  1  0.00010854  0.68875048  0.75075542  1.0
  I  I6  1  0.68997199  0.68854628  0.25120663  1.0
  I  I7  1  0.31002801  0.31145372  0.74879337  1.0