# generated using pymatgen
data_CuI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13059717
_cell_length_b   4.13059693
_cell_length_c   22.36689185
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000183
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuI
_chemical_formula_sum   'Cu6 I6'
_cell_volume   330.49273932
_cell_formula_units_Z   6
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
  Cu  Cu0  1  -0.00000000  0.00000000  0.77981086  1.0
  Cu  Cu1  1  0.33333300  0.66666700  0.05345725  1.0
  Cu  Cu2  1  -0.00000000  0.00000000  0.44694154  1.0
  Cu  Cu3  1  -0.00000000  0.00000000  0.11358403  1.0
  Cu  Cu4  1  0.66666700  0.33333300  0.71870656  1.0
  Cu  Cu5  1  0.33333300  0.66666700  0.38682769  1.0
  I  I6  1  0.00000000  0.00000000  0.33204828  1.0
  I  I7  1  -0.00000000  0.00000000  0.66451174  1.0
  I  I8  1  0.33333300  0.66666700  0.16872841  1.0
  I  I9  1  0.33333300  0.66666700  0.50205739  1.0
  I  I10  1  0.66666700  0.33333300  0.83455067  1.0
  I  I11  1  0.00000000  0.00000000  0.99874657  1.0