# generated using pymatgen
data_NiI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37069545
_cell_length_b   7.37069612
_cell_length_c   7.37069595
_cell_angle_alpha   31.12522696
_cell_angle_beta   31.12521292
_cell_angle_gamma   31.12522328
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiI2
_chemical_formula_sum   'Ni1 I2'
_cell_volume   94.93352711
_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
  Ni  Ni0  1  0.00000000  0.00000000  -0.00000000  1.0
  I  I1  1  0.26046155  0.26046155  0.26046155  1.0
  I  I2  1  0.73953845  0.73953845  0.73953845  1.0