# generated using pymatgen data_Ca3Al2(SiO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.36544940 _cell_length_b 10.36544940 _cell_length_c 10.36544940 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Al2(SiO4)3 _chemical_formula_sum 'Ca12 Al8 Si12 O48' _cell_volume 857.31913425 _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 0.87500000 0.75000000 0.62500000 1.0 Ca Ca1 1 0.87500000 0.62500000 0.25000000 1.0 Ca Ca2 1 0.62500000 0.87500000 0.75000000 1.0 Ca Ca3 1 0.25000000 0.87500000 0.62500000 1.0 Ca Ca4 1 0.75000000 0.62500000 0.87500000 1.0 Ca Ca5 1 0.62500000 0.25000000 0.87500000 1.0 Ca Ca6 1 0.12500000 0.25000000 0.37500000 1.0 Ca Ca7 1 0.12500000 0.37500000 0.75000000 1.0 Ca Ca8 1 0.37500000 0.12500000 0.25000000 1.0 Ca Ca9 1 0.75000000 0.12500000 0.37500000 1.0 Ca Ca10 1 0.25000000 0.37500000 0.12500000 1.0 Ca Ca11 1 0.37500000 0.75000000 0.12500000 1.0 Al Al12 1 0.00000000 0.00000000 0.00000000 1.0 Al Al13 1 0.50000000 0.00000000 0.00000000 1.0 Al Al14 1 0.50000000 0.50000000 0.00000000 1.0 Al Al15 1 0.00000000 0.50000000 0.50000000 1.0 Al Al16 1 0.00000000 0.00000000 0.50000000 1.0 Al Al17 1 0.50000000 0.50000000 0.50000000 1.0 Al Al18 1 0.00000000 0.50000000 0.00000000 1.0 Al Al19 1 0.50000000 0.00000000 0.50000000 1.0 Si Si20 1 0.12500000 0.75000000 0.87500000 1.0 Si Si21 1 0.75000000 0.87500000 0.12500000 1.0 Si Si22 1 0.25000000 0.62500000 0.37500000 1.0 Si Si23 1 0.62500000 0.75000000 0.37500000 1.0 Si Si24 1 0.87500000 0.12500000 0.75000000 1.0 Si Si25 1 0.37500000 0.25000000 0.62500000 1.0 Si Si26 1 0.37500000 0.62500000 0.75000000 1.0 Si Si27 1 0.25000000 0.12500000 0.87500000 1.0 Si Si28 1 0.62500000 0.37500000 0.25000000 1.0 Si Si29 1 0.12500000 0.87500000 0.25000000 1.0 Si Si30 1 0.75000000 0.37500000 0.62500000 1.0 Si Si31 1 0.87500000 0.25000000 0.12500000 1.0 O O32 1 0.80402400 0.41730300 0.81077200 1.0 O O33 1 0.81077200 0.80402400 0.41730300 1.0 O O34 1 0.50674800 0.61327900 0.69597600 1.0 O O35 1 0.39346900 0.08269700 0.88672100 1.0 O O36 1 0.61327900 0.41730300 0.10653100 1.0 O O37 1 0.68922800 0.10653100 0.99325200 1.0 O O38 1 0.81077200 0.50674800 0.39346900 1.0 O O39 1 0.41730300 0.81077200 0.80402400 1.0 O O40 1 0.88672100 0.99325200 0.80402400 1.0 O O41 1 0.39346900 0.81077200 0.50674800 1.0 O O42 1 0.41730300 0.10653100 0.61327900 1.0 O O43 1 0.08269700 0.69597600 0.68922800 1.0 O O44 1 0.69597600 0.68922800 0.08269700 1.0 O O45 1 0.50674800 0.39346900 0.81077200 1.0 O O46 1 0.80402400 0.88672100 0.99325200 1.0 O O47 1 0.99325200 0.80402400 0.88672100 1.0 O O48 1 0.10653100 0.61327900 0.41730300 1.0 O O49 1 0.69597600 0.50674800 0.61327900 1.0 O O50 1 0.10653100 0.99325200 0.68922800 1.0 O O51 1 0.11327900 0.00674800 0.19597600 1.0 O O52 1 0.88672100 0.39346900 0.08269700 1.0 O O53 1 0.08269700 0.88672100 0.39346900 1.0 O O54 1 0.99325200 0.68922800 0.10653100 1.0 O O55 1 0.68922800 0.08269700 0.69597600 1.0 O O56 1 0.19597600 0.58269700 0.18922800 1.0 O O57 1 0.18922800 0.19597600 0.58269700 1.0 O O58 1 0.49325200 0.38672100 0.30402400 1.0 O O59 1 0.60653100 0.91730300 0.11327900 1.0 O O60 1 0.38672100 0.58269700 0.89346900 1.0 O O61 1 0.31077200 0.89346900 0.00674800 1.0 O O62 1 0.18922800 0.49325200 0.60653100 1.0 O O63 1 0.58269700 0.18922800 0.19597600 1.0 O O64 1 0.31077200 0.91730300 0.30402400 1.0 O O65 1 0.00674800 0.31077200 0.89346900 1.0 O O66 1 0.91730300 0.11327900 0.60653100 1.0 O O67 1 0.38672100 0.30402400 0.49325200 1.0 O O68 1 0.11327900 0.60653100 0.91730300 1.0 O O69 1 0.89346900 0.00674800 0.31077200 1.0 O O70 1 0.30402400 0.49325200 0.38672100 1.0 O O71 1 0.89346900 0.38672100 0.58269700 1.0 O O72 1 0.00674800 0.19597600 0.11327900 1.0 O O73 1 0.19597600 0.11327900 0.00674800 1.0 O O74 1 0.49325200 0.60653100 0.18922800 1.0 O O75 1 0.30402400 0.31077200 0.91730300 1.0 O O76 1 0.91730300 0.30402400 0.31077200 1.0 O O77 1 0.58269700 0.89346900 0.38672100 1.0 O O78 1 0.60653100 0.18922800 0.49325200 1.0 O O79 1 0.61327900 0.69597600 0.50674800 1.0