# generated using pymatgen
data_Nb3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07277215
_cell_length_b   6.07277215
_cell_length_c   5.01175400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3I
_chemical_formula_sum   'Nb6 I2'
_cell_volume   160.06424997
_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  0.84748900  0.15251100  0.75000000  1.0
  Nb  Nb1  1  0.30502300  0.15251100  0.75000000  1.0
  Nb  Nb2  1  0.84748900  0.69497700  0.75000000  1.0
  Nb  Nb3  1  0.15251100  0.84748900  0.25000000  1.0
  Nb  Nb4  1  0.69497700  0.84748900  0.25000000  1.0
  Nb  Nb5  1  0.15251100  0.30502300  0.25000000  1.0
  I  I6  1  0.66666700  0.33333300  0.25000000  1.0
  I  I7  1  0.33333300  0.66666700  0.75000000  1.0