# generated using pymatgen
data_La3NiI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91262452
_cell_length_b   10.91262408
_cell_length_c   10.91262419
_cell_angle_alpha   109.47121896
_cell_angle_beta   109.47121816
_cell_angle_gamma   109.47121863
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3NiI3
_chemical_formula_sum   'La12 Ni4 I12'
_cell_volume   1000.38172295
_cell_formula_units_Z   4
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
  La  La0  1  0.45515651  0.47757825  0.22757825  1.0
  La  La1  1  0.75000000  0.22757825  0.27242175  1.0
  La  La2  1  0.75000000  0.02242175  0.47757825  1.0
  La  La3  1  0.22757825  0.45515651  0.47757825  1.0
  La  La4  1  0.27242175  0.75000000  0.22757825  1.0
  La  La5  1  0.04484349  0.27242175  0.02242175  1.0
  La  La6  1  0.02242175  0.04484349  0.27242175  1.0
  La  La7  1  0.47757825  0.75000000  0.02242175  1.0
  La  La8  1  0.47757825  0.22757825  0.45515651  1.0
  La  La9  1  0.02242175  0.47757825  0.75000000  1.0
  La  La10  1  0.27242175  0.02242175  0.04484349  1.0
  La  La11  1  0.22757825  0.27242175  0.75000000  1.0
  Ni  Ni12  1  0.25000000  0.25000000  0.25000000  1.0
  Ni  Ni13  1  0.50000000  0.00000000  0.25000000  1.0
  Ni  Ni14  1  0.00000000  0.25000000  0.50000000  1.0
  Ni  Ni15  1  0.25000000  0.50000000  0.00000000  1.0
  I  I16  1  0.25000000  0.76037522  0.73962478  1.0
  I  I17  1  0.52075044  0.51037522  0.76037522  1.0
  I  I18  1  0.97924956  0.73962478  0.98962478  1.0
  I  I19  1  0.73962478  0.25000000  0.76037522  1.0
  I  I20  1  0.98962478  0.97924956  0.73962478  1.0
  I  I21  1  0.25000000  0.98962478  0.51037522  1.0
  I  I22  1  0.76037522  0.52075044  0.51037522  1.0
  I  I23  1  0.51037522  0.25000000  0.98962478  1.0
  I  I24  1  0.76037522  0.73962478  0.25000000  1.0
  I  I25  1  0.73962478  0.98962478  0.97924956  1.0
  I  I26  1  0.98962478  0.51037522  0.25000000  1.0
  I  I27  1  0.51037522  0.76037522  0.52075044  1.0