# generated using pymatgen
data_LuI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.12540759
_cell_length_b   11.12522260
_cell_length_c   3.91534640
_cell_angle_alpha   89.99988366
_cell_angle_beta   90.00117061
_cell_angle_gamma   119.99971877
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuI3
_chemical_formula_sum   'Lu2 I6'
_cell_volume   419.68813696
_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
  Lu  Lu0  1  0.33333758  0.66666538  0.75000365  1.0
  Lu  Lu1  1  0.66666350  0.33332692  0.25001354  1.0
  I  I2  1  0.21568357  0.43135142  0.24999056  1.0
  I  I3  1  0.56864809  0.78433911  0.25000982  1.0
  I  I4  1  0.21567431  0.78432027  0.24999164  1.0
  I  I5  1  0.78432537  0.56863984  0.75000576  1.0
  I  I6  1  0.43134589  0.21568275  0.74998901  1.0
  I  I7  1  0.78432169  0.21566632  0.74999903  1.0