# generated using pymatgen
data_NdI2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88468052
_cell_length_b   3.88467939
_cell_length_c   7.78695990
_cell_angle_alpha   104.44408570
_cell_angle_beta   104.44408480
_cell_angle_gamma   89.99998984
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdI2
_chemical_formula_sum   'Nd1 I2'
_cell_volume   109.95689112
_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
  Nd  Nd0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  I  I1  1  0.62957756  0.62957756  0.25915613  1.0
  I  I2  1  0.37042244  0.37042244  0.74084387  1.0