# generated using pymatgen
data_CaAl2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83602601
_cell_length_b   8.83602601
_cell_length_c   8.20259700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000010
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2O4
_chemical_formula_sum   'Ca6 Al12 O24'
_cell_volume   554.62057615
_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
  Ca  Ca0  1  0.00000000  0.00000000  0.22625900  1.0
  Ca  Ca1  1  0.00000000  0.00000000  0.72625900  1.0
  Ca  Ca2  1  0.33333300  0.66666700  0.73688900  1.0
  Ca  Ca3  1  0.33333300  0.66666700  0.30423300  1.0
  Ca  Ca4  1  0.66666700  0.33333300  0.80423300  1.0
  Ca  Ca5  1  0.66666700  0.33333300  0.23688900  1.0
  Al  Al6  1  0.02813400  0.34308400  0.04423200  1.0
  Al  Al7  1  0.31828100  0.97913500  0.43679700  1.0
  Al  Al8  1  0.31495000  0.97186600  0.04423200  1.0
  Al  Al9  1  0.66085400  0.68171900  0.43679700  1.0
  Al  Al10  1  0.97186600  0.65691600  0.54423200  1.0
  Al  Al11  1  0.68171900  0.02086500  0.93679700  1.0
  Al  Al12  1  0.34308400  0.31495000  0.54423200  1.0
  Al  Al13  1  0.65691600  0.68505000  0.04423200  1.0
  Al  Al14  1  0.97913500  0.66085400  0.93679700  1.0
  Al  Al15  1  0.33914600  0.31828100  0.93679700  1.0
  Al  Al16  1  0.02086500  0.33914600  0.43679700  1.0
  Al  Al17  1  0.68505000  0.02813400  0.54423200  1.0
  O  O18  1  0.79060600  0.58277300  0.41001300  1.0
  O  O19  1  0.90186400  0.44761100  0.01922400  1.0
  O  O20  1  0.38503600  0.26407700  0.74134400  1.0
  O  O21  1  0.58277300  0.79216700  0.91001300  1.0
  O  O22  1  0.77429300  0.88661700  0.53536300  1.0
  O  O23  1  0.41722700  0.20783300  0.41001300  1.0
  O  O24  1  0.44761100  0.54574800  0.51922400  1.0
  O  O25  1  0.09813600  0.55238900  0.51922400  1.0
  O  O26  1  0.73592300  0.12096000  0.74134400  1.0
  O  O27  1  0.11338300  0.88767600  0.53536300  1.0
  O  O28  1  0.11232400  0.22570700  0.53536300  1.0
  O  O29  1  0.79216700  0.20939400  0.41001300  1.0
  O  O30  1  0.22570700  0.11338300  0.03536300  1.0
  O  O31  1  0.88661700  0.11232400  0.03536300  1.0
  O  O32  1  0.20783300  0.79060600  0.91001300  1.0
  O  O33  1  0.45425200  0.90186400  0.51922400  1.0
  O  O34  1  0.55238900  0.45425200  0.01922400  1.0
  O  O35  1  0.61496400  0.73592300  0.24134400  1.0
  O  O36  1  0.88767600  0.77429300  0.03536300  1.0
  O  O37  1  0.54574800  0.09813600  0.01922400  1.0
  O  O38  1  0.87904000  0.61496400  0.74134400  1.0
  O  O39  1  0.20939400  0.41722700  0.91001300  1.0
  O  O40  1  0.12096000  0.38503600  0.24134400  1.0
  O  O41  1  0.26407700  0.87904000  0.24134400  1.0