# generated using pymatgen
data_CaAl2SiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75132800
_cell_length_b   5.33435000
_cell_length_c   9.69689454
_cell_angle_alpha   74.62660104
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaAl2SiO6
_chemical_formula_sum   'Ca4 Al8 Si4 O24'
_cell_volume   436.47929042
_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  0.93674600  0.00000000  0.75000000  1.0
  Ca  Ca1  1  0.44201600  0.50000000  0.25000000  1.0
  Ca  Ca2  1  0.55798400  0.50000000  0.75000000  1.0
  Ca  Ca3  1  0.06325400  0.00000000  0.25000000  1.0
  Al  Al4  1  0.65372100  0.82394100  0.96630500  1.0
  Al  Al5  1  0.65372100  0.17605900  0.53369500  1.0
  Al  Al6  1  0.34627900  0.17605900  0.03369500  1.0
  Al  Al7  1  0.34627900  0.82394100  0.46630500  1.0
  Al  Al8  1  0.34718600  0.00000000  0.75000000  1.0
  Al  Al9  1  0.83917900  0.50000000  0.25000000  1.0
  Al  Al10  1  0.16082100  0.50000000  0.75000000  1.0
  Al  Al11  1  0.65281400  0.00000000  0.25000000  1.0
  Si  Si12  1  0.15211500  0.32630900  0.45783700  1.0
  Si  Si13  1  0.15211500  0.67369100  0.04216300  1.0
  Si  Si14  1  0.84788500  0.67369100  0.54216300  1.0
  Si  Si15  1  0.84788500  0.32630900  0.95783700  1.0
  O  O16  1  0.15763800  0.23740500  0.63579400  1.0
  O  O17  1  0.98732600  0.30573600  0.38217900  1.0
  O  O18  1  0.22477400  0.61780800  0.39579500  1.0
  O  O19  1  0.67705800  0.73238300  0.15405900  1.0
  O  O20  1  0.48028600  0.80413900  0.88312600  1.0
  O  O21  1  0.73685600  0.13249200  0.89441000  1.0
  O  O22  1  0.15763800  0.76259500  0.86420600  1.0
  O  O23  1  0.98732600  0.69426400  0.11782100  1.0
  O  O24  1  0.22477400  0.38219200  0.10420500  1.0
  O  O25  1  0.67705800  0.26761700  0.34594100  1.0
  O  O26  1  0.48028600  0.19586100  0.61687400  1.0
  O  O27  1  0.73685600  0.86750800  0.60559000  1.0
  O  O28  1  0.32294200  0.26761700  0.84594100  1.0
  O  O29  1  0.51971400  0.19586100  0.11687400  1.0
  O  O30  1  0.26314400  0.86750800  0.10559000  1.0
  O  O31  1  0.84236200  0.76259500  0.36420600  1.0
  O  O32  1  0.01267400  0.69426400  0.61782100  1.0
  O  O33  1  0.77522600  0.38219200  0.60420500  1.0
  O  O34  1  0.32294200  0.73238300  0.65405900  1.0
  O  O35  1  0.51971400  0.80413900  0.38312600  1.0
  O  O36  1  0.26314400  0.13249200  0.39441000  1.0
  O  O37  1  0.84236200  0.23740500  0.13579400  1.0
  O  O38  1  0.01267400  0.30573600  0.88217900  1.0
  O  O39  1  0.77522600  0.61780800  0.89579500  1.0