# generated using pymatgen
data_NdI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.04902043
_cell_length_b   11.04849459
_cell_length_c   4.13353861
_cell_angle_alpha   90.00419636
_cell_angle_beta   90.00095727
_cell_angle_gamma   119.99758804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdI3
_chemical_formula_sum   'Nd2 I6'
_cell_volume   437.00868413
_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  0.66666476  0.33333051  0.24999758  1.0
  Nd  Nd1  1  0.33333511  0.66666768  0.75000186  1.0
  I  I2  1  0.20945277  0.41890945  0.24999132  1.0
  I  I3  1  0.79054586  0.20944717  0.75002831  1.0
  I  I4  1  0.41891595  0.20946016  0.74995466  1.0
  I  I5  1  0.79054477  0.58108687  0.75001184  1.0
  I  I6  1  0.20945578  0.79055301  0.24996129  1.0
  I  I7  1  0.58108300  0.79054015  0.25004714  1.0