# generated using pymatgen
data_Ca3Al2(SiO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.59323098
_cell_length_b   10.59323098
_cell_length_c   10.59323098
_cell_angle_alpha   108.97226079
_cell_angle_beta   108.97226079
_cell_angle_gamma   110.47381642
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Al2(SiO6)2
_chemical_formula_sum   'Ca12 Al8 Si8 O48'
_cell_volume   914.87863754
_cell_formula_units_Z   4
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  0.50000000  0.50000000  1.0
  Ca  Ca1  1  0.75000000  0.75000000  0.00000000  1.0
  Ca  Ca2  1  0.37500000  0.75229600  0.87729600  1.0
  Ca  Ca3  1  0.87500000  0.49770400  0.12270400  1.0
  Ca  Ca4  1  0.74770400  0.12500000  0.12270400  1.0
  Ca  Ca5  1  0.00229600  0.62500000  0.87729600  1.0
  Ca  Ca6  1  0.25000000  0.25000000  0.00000000  1.0
  Ca  Ca7  1  0.50000000  0.00000000  0.50000000  1.0
  Ca  Ca8  1  0.87500000  0.99770400  0.62270400  1.0
  Ca  Ca9  1  0.37500000  0.25229600  0.37729600  1.0
  Ca  Ca10  1  0.50229600  0.62500000  0.37729600  1.0
  Ca  Ca11  1  0.24770400  0.12500000  0.62270400  1.0
  Al  Al12  1  0.12500000  0.37500000  0.75000000  1.0
  Al  Al13  1  0.62500000  0.37500000  0.25000000  1.0
  Al  Al14  1  0.62500000  0.87500000  0.75000000  1.0
  Al  Al15  1  0.12500000  0.87500000  0.25000000  1.0
  Al  Al16  1  0.12500000  0.87500000  0.75000000  1.0
  Al  Al17  1  0.62500000  0.87500000  0.25000000  1.0
  Al  Al18  1  0.12500000  0.37500000  0.25000000  1.0
  Al  Al19  1  0.62500000  0.37500000  0.75000000  1.0
  Si  Si20  1  0.37500000  0.00384400  0.12884400  1.0
  Si  Si21  1  0.87500000  0.24615600  0.87115600  1.0
  Si  Si22  1  0.99615600  0.12500000  0.37115600  1.0
  Si  Si23  1  0.75384400  0.62500000  0.62884400  1.0
  Si  Si24  1  0.87500000  0.74615600  0.37115600  1.0
  Si  Si25  1  0.37500000  0.50384400  0.62884400  1.0
  Si  Si26  1  0.25384400  0.62500000  0.12884400  1.0
  Si  Si27  1  0.49615600  0.12500000  0.87115600  1.0
  O  O28  1  0.49817900  0.44490900  0.17505200  1.0
  O  O29  1  0.26985700  0.32312600  0.82494800  1.0
  O  O30  1  0.25182100  0.92687400  0.44673100  1.0
  O  O31  1  0.48014300  0.80509100  0.55326900  1.0
  O  O32  1  0.01231500  0.26243200  0.82383200  1.0
  O  O33  1  0.73768500  0.06151700  0.75011700  1.0
  O  O34  1  0.31140000  0.98756800  0.24988300  1.0
  O  O35  1  0.43860000  0.18848300  0.17616800  1.0
  O  O36  1  0.72035100  0.77072800  0.64643200  1.0
  O  O37  1  0.62570400  0.47927200  0.44962200  1.0
  O  O38  1  0.12429600  0.07391900  0.35356800  1.0
  O  O39  1  0.02964900  0.17608200  0.55037800  1.0
  O  O40  1  0.75182100  0.30509100  0.32494800  1.0
  O  O41  1  0.98014300  0.42687400  0.67505200  1.0
  O  O42  1  0.99817900  0.82312600  0.05326900  1.0
  O  O43  1  0.76985700  0.94490900  0.94673100  1.0
  O  O44  1  0.23768500  0.48756800  0.67616800  1.0
  O  O45  1  0.51231500  0.68848300  0.74988300  1.0
  O  O46  1  0.93860000  0.76243200  0.25011700  1.0
  O  O47  1  0.81140000  0.56151700  0.32383200  1.0
  O  O48  1  0.52964900  0.97927200  0.85356800  1.0
  O  O49  1  0.62429600  0.27072800  0.05037800  1.0
  O  O50  1  0.12570400  0.67608100  0.14643200  1.0
  O  O51  1  0.22035100  0.57391900  0.94962200  1.0
  O  O52  1  0.52072800  0.97035100  0.14643200  1.0
  O  O53  1  0.22927200  0.87570400  0.94962200  1.0
  O  O54  1  0.82391900  0.37429600  0.85356800  1.0
  O  O55  1  0.92608200  0.27964900  0.05037800  1.0
  O  O56  1  0.19490900  0.74817900  0.67505200  1.0
  O  O57  1  0.07312600  0.51985700  0.32494800  1.0
  O  O58  1  0.67687400  0.50182100  0.94673100  1.0
  O  O59  1  0.55509100  0.73014300  0.05326900  1.0
  O  O60  1  0.01243200  0.26231500  0.32383200  1.0
  O  O61  1  0.81151700  0.98768500  0.25011700  1.0
  O  O62  1  0.73756800  0.56140000  0.74988300  1.0
  O  O63  1  0.93848300  0.68860000  0.67616800  1.0
  O  O64  1  0.72927200  0.77964900  0.35356800  1.0
  O  O65  1  0.02072800  0.87429600  0.55037800  1.0
  O  O66  1  0.42608200  0.37570400  0.64643200  1.0
  O  O67  1  0.32391900  0.47035100  0.44962200  1.0
  O  O68  1  0.05509100  0.00182100  0.82494800  1.0
  O  O69  1  0.17687400  0.23014300  0.17505200  1.0
  O  O70  1  0.57312600  0.24817900  0.55326900  1.0
  O  O71  1  0.69490900  0.01985700  0.44673100  1.0
  O  O72  1  0.23756800  0.48768500  0.17616800  1.0
  O  O73  1  0.43848300  0.76231500  0.24988300  1.0
  O  O74  1  0.51243200  0.18860000  0.75011700  1.0
  O  O75  1  0.31151700  0.06140000  0.82383200  1.0