# generated using pymatgen
data_Ca3Al2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.66780700
_cell_length_b   7.66780700
_cell_length_c   7.66780700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Al2O6
_chemical_formula_sum   'Ca9 Al6 O18'
_cell_volume   450.83073832
_cell_formula_units_Z   3
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  0.79223900  0.79223900  0.20776100  1.0
  Ca  Ca1  1  0.20776100  0.20776100  0.79223900  1.0
  Ca  Ca2  1  0.79223900  0.79223900  0.79223900  1.0
  Ca  Ca3  1  0.79223900  0.20776100  0.20776100  1.0
  Ca  Ca4  1  0.50000000  0.50000000  0.50000000  1.0
  Ca  Ca5  1  0.79223900  0.20776100  0.79223900  1.0
  Ca  Ca6  1  0.20776100  0.79223900  0.79223900  1.0
  Ca  Ca7  1  0.20776100  0.79223900  0.20776100  1.0
  Ca  Ca8  1  0.20776100  0.20776100  0.20776100  1.0
  Al  Al9  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al10  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al11  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al12  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al13  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al14  1  0.50000000  0.00000000  0.50000000  1.0
  O  O15  1  0.00000000  0.00000000  0.73325200  1.0
  O  O16  1  0.00000000  0.26674800  0.00000000  1.0
  O  O17  1  0.00000000  0.50000000  0.73729500  1.0
  O  O18  1  0.50000000  0.73729500  0.00000000  1.0
  O  O19  1  0.26270500  0.00000000  0.50000000  1.0
  O  O20  1  0.73729500  0.00000000  0.50000000  1.0
  O  O21  1  0.73325200  0.00000000  0.00000000  1.0
  O  O22  1  0.00000000  0.00000000  0.26674800  1.0
  O  O23  1  0.00000000  0.50000000  0.26270500  1.0
  O  O24  1  0.50000000  0.26270500  0.00000000  1.0
  O  O25  1  0.00000000  0.73729500  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.73729500  1.0
  O  O27  1  0.26270500  0.50000000  0.00000000  1.0
  O  O28  1  0.26674800  0.00000000  0.00000000  1.0
  O  O29  1  0.00000000  0.73325200  0.00000000  1.0
  O  O30  1  0.00000000  0.26270500  0.50000000  1.0
  O  O31  1  0.73729500  0.50000000  0.00000000  1.0
  O  O32  1  0.50000000  0.00000000  0.26270500  1.0