# generated using pymatgen
data_CaAl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.70714700
_cell_length_b   8.03956600
_cell_length_c   10.37778637
_cell_angle_alpha   84.98641441
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2O4
_chemical_formula_sum   'Ca8 Al16 O32'
_cell_volume   723.68306876
_cell_formula_units_Z   8
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  0.71734700  0.00501600  0.87416800  1.0
  Ca  Ca1  1  0.21734700  0.99498400  0.62583200  1.0
  Ca  Ca2  1  0.28265300  0.99498400  0.12583200  1.0
  Ca  Ca3  1  0.78265300  0.00501600  0.37416800  1.0
  Ca  Ca4  1  0.74406000  0.46760800  0.85586200  1.0
  Ca  Ca5  1  0.24406000  0.53239200  0.64413800  1.0
  Ca  Ca6  1  0.25594000  0.53239200  0.14413800  1.0
  Ca  Ca7  1  0.75594000  0.46760800  0.35586200  1.0
  Al  Al8  1  0.05900500  0.77569900  0.86787400  1.0
  Al  Al9  1  0.55900500  0.22430100  0.63212600  1.0
  Al  Al10  1  0.94099500  0.22430100  0.13212600  1.0
  Al  Al11  1  0.44099500  0.77569900  0.36787400  1.0
  Al  Al12  1  0.05725800  0.17941900  0.86156200  1.0
  Al  Al13  1  0.55725800  0.82058100  0.63843800  1.0
  Al  Al14  1  0.94274200  0.82058100  0.13843800  1.0
  Al  Al15  1  0.44274200  0.17941900  0.36156200  1.0
  Al  Al16  1  0.90259100  0.30501300  0.61055200  1.0
  Al  Al17  1  0.40259100  0.69498700  0.88944800  1.0
  Al  Al18  1  0.09740900  0.69498700  0.38944800  1.0
  Al  Al19  1  0.59740900  0.30501300  0.11055200  1.0
  Al  Al20  1  0.89258900  0.70630500  0.61561600  1.0
  Al  Al21  1  0.39258900  0.29369500  0.88438400  1.0
  Al  Al22  1  0.10741100  0.29369500  0.38438400  1.0
  Al  Al23  1  0.60741100  0.70630500  0.11561600  1.0
  O  O24  1  0.98555400  0.98004700  0.83139600  1.0
  O  O25  1  0.48555400  0.01995300  0.66860400  1.0
  O  O26  1  0.01444600  0.01995300  0.16860400  1.0
  O  O27  1  0.51444600  0.98004700  0.33139600  1.0
  O  O28  1  0.74385300  0.23113400  0.70771900  1.0
  O  O29  1  0.24385300  0.76886600  0.79228100  1.0
  O  O30  1  0.25614700  0.76886600  0.29228100  1.0
  O  O31  1  0.75614700  0.23113400  0.20771900  1.0
  O  O32  1  0.07433100  0.28617500  0.70373200  1.0
  O  O33  1  0.57433100  0.71382500  0.79626800  1.0
  O  O34  1  0.92566900  0.71382500  0.29626800  1.0
  O  O35  1  0.42566900  0.28617500  0.20373200  1.0
  O  O36  1  0.06579100  0.78450000  0.53859300  1.0
  O  O37  1  0.56579100  0.21550000  0.96140700  1.0
  O  O38  1  0.93420900  0.21550000  0.46140700  1.0
  O  O39  1  0.43420900  0.78450000  0.03859300  1.0
  O  O40  1  0.84265300  0.51163900  0.56127800  1.0
  O  O41  1  0.34265300  0.48836100  0.93872200  1.0
  O  O42  1  0.15734700  0.48836100  0.43872200  1.0
  O  O43  1  0.65734700  0.51163900  0.06127800  1.0
  O  O44  1  0.74298600  0.84748000  0.57145500  1.0
  O  O45  1  0.24298600  0.15252000  0.92854500  1.0
  O  O46  1  0.25701400  0.15252000  0.42854500  1.0
  O  O47  1  0.75701400  0.84748000  0.07145500  1.0
  O  O48  1  0.56768000  0.65341600  0.28241100  1.0
  O  O49  1  0.06768000  0.34658400  0.21758900  1.0
  O  O50  1  0.43232000  0.34658400  0.71758900  1.0
  O  O51  1  0.93232000  0.65341600  0.78241100  1.0
  O  O52  1  0.57680900  0.27111700  0.46278100  1.0
  O  O53  1  0.07680900  0.72888300  0.03721900  1.0
  O  O54  1  0.42319100  0.72888300  0.53721900  1.0
  O  O55  1  0.92319100  0.27111700  0.96278100  1.0