# generated using pymatgen
data_Ca2AlIrI
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23410459
_cell_length_b   4.23410338
_cell_length_c   17.48163446
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000941
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2AlIrI
_chemical_formula_sum   'Ca4 Al2 Ir2 I2'
_cell_volume   271.41613683
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.38798830  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.88798830  1.0
  Ca  Ca2  1  0.00000000  0.00000000  0.61152027  1.0
  Ca  Ca3  1  0.00000000  0.00000000  0.11152027  1.0
  Al  Al4  1  0.33333300  0.66666700  0.50043635  1.0
  Al  Al5  1  0.66666700  0.33333300  0.00043635  1.0
  Ir  Ir6  1  0.66666700  0.33333300  0.49954723  1.0
  Ir  Ir7  1  0.33333300  0.66666700  0.99954723  1.0
  I  I8  1  0.33333300  0.66666700  0.25050684  1.0
  I  I9  1  0.66666700  0.33333300  0.75050684  1.0