# generated using pymatgen
data_CaAl2(SiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04079446
_cell_length_b   5.04079446
_cell_length_c   13.26828500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   104.34493767
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2(SiO5)2
_chemical_formula_sum   'Ca2 Al4 Si4 O20'
_cell_volume   326.63042263
_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  0.35517700  0.64482300  0.25000000  1.0
  Ca  Ca1  1  0.64482300  0.35517700  0.75000000  1.0
  Al  Al2  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al3  1  0.50000000  0.00000000  0.50000000  1.0
  Al  Al4  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al5  1  0.50000000  0.00000000  0.00000000  1.0
  Si  Si6  1  0.96903100  0.03096900  0.36476600  1.0
  Si  Si7  1  0.03096900  0.96903100  0.63523400  1.0
  Si  Si8  1  0.96903100  0.03096900  0.13523400  1.0
  Si  Si9  1  0.03096900  0.96903100  0.86476600  1.0
  O  O10  1  0.05416700  0.94583300  0.25000000  1.0
  O  O11  1  0.94583300  0.05416700  0.75000000  1.0
  O  O12  1  0.07253100  0.36009000  0.37860100  1.0
  O  O13  1  0.36009000  0.07253100  0.62139900  1.0
  O  O14  1  0.07253100  0.36009000  0.12139900  1.0
  O  O15  1  0.36009000  0.07253100  0.87860100  1.0
  O  O16  1  0.92746900  0.63991000  0.62139900  1.0
  O  O17  1  0.63991000  0.92746900  0.37860100  1.0
  O  O18  1  0.92746900  0.63991000  0.87860100  1.0
  O  O19  1  0.63991000  0.92746900  0.12139900  1.0
  O  O20  1  0.13466500  0.86533500  0.44123100  1.0
  O  O21  1  0.86533500  0.13466500  0.55876900  1.0
  O  O22  1  0.13466500  0.86533500  0.05876900  1.0
  O  O23  1  0.86533500  0.13466500  0.94123100  1.0
  O  O24  1  0.57933400  0.42066600  0.47178900  1.0
  O  O25  1  0.42066600  0.57933400  0.52821100  1.0
  O  O26  1  0.57933400  0.42066600  0.02821100  1.0
  O  O27  1  0.42066600  0.57933400  0.97178900  1.0
  O  O28  1  0.65100200  0.34899800  0.25000000  1.0
  O  O29  1  0.34899800  0.65100200  0.75000000  1.0