# generated using pymatgen
data_CaThAlIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64866561
_cell_length_b   5.64866616
_cell_length_c   5.64866620
_cell_angle_alpha   137.52589849
_cell_angle_beta   117.40821905
_cell_angle_gamma   78.58524167
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaThAlIr2
_chemical_formula_sum   'Ca1 Th1 Al1 Ir2'
_cell_volume   104.98477516
_cell_formula_units_Z   1
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  0.29982989  0.79982889  0.49999900  1.0
  Th  Th1  1  0.69393227  0.19393227  0.50000000  1.0
  Al  Al2  1  0.99771885  0.99771885  0.00000000  1.0
  Ir  Ir3  1  0.74883002  0.50425950  0.24457052  1.0
  Ir  Ir4  1  0.25968898  0.50425850  0.75542948  1.0