# generated using pymatgen data_Ca2Fe2(SiO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.54848462 _cell_length_b 10.54848462 _cell_length_c 10.54848462 _cell_angle_alpha 109.40211988 _cell_angle_beta 109.40211988 _cell_angle_gamma 109.60951071 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Fe2(SiO4)3 _chemical_formula_sum 'Ca8 Fe8 Si12 O48' _cell_volume 903.53802253 _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 0.37500000 0.74641500 0.87141500 1.0 Ca Ca1 1 0.87500000 0.50358500 0.12858500 1.0 Ca Ca2 1 0.75358500 0.12500000 0.12858500 1.0 Ca Ca3 1 0.25358500 0.12500000 0.62858500 1.0 Ca Ca4 1 0.49641500 0.62500000 0.37141500 1.0 Ca Ca5 1 0.37500000 0.24641500 0.37141500 1.0 Ca Ca6 1 0.87500000 0.00358500 0.62858500 1.0 Ca Ca7 1 0.99641500 0.62500000 0.87141500 1.0 Fe Fe8 1 0.12500000 0.37500000 0.75000000 1.0 Fe Fe9 1 0.62500000 0.37500000 0.75000000 1.0 Fe Fe10 1 0.12500000 0.37500000 0.25000000 1.0 Fe Fe11 1 0.62500000 0.37500000 0.25000000 1.0 Fe Fe12 1 0.62500000 0.87500000 0.75000000 1.0 Fe Fe13 1 0.12500000 0.87500000 0.25000000 1.0 Fe Fe14 1 0.12500000 0.87500000 0.75000000 1.0 Fe Fe15 1 0.62500000 0.87500000 0.25000000 1.0 Si Si16 1 0.24735700 0.62500000 0.12235700 1.0 Si Si17 1 0.00264300 0.12500000 0.37764300 1.0 Si Si18 1 0.25000000 0.75000000 0.50000000 1.0 Si Si19 1 0.37500000 0.99735700 0.12235700 1.0 Si Si20 1 0.50000000 0.50000000 0.00000000 1.0 Si Si21 1 0.87500000 0.25264300 0.87764300 1.0 Si Si22 1 0.50264300 0.12500000 0.87764300 1.0 Si Si23 1 0.87500000 0.75264300 0.37764300 1.0 Si Si24 1 0.37500000 0.49735700 0.62235700 1.0 Si Si25 1 0.75000000 0.25000000 0.50000000 1.0 Si Si26 1 0.00000000 0.00000000 0.00000000 1.0 Si Si27 1 0.74735700 0.62500000 0.62235700 1.0 O O28 1 0.93067300 0.68236400 0.66935300 1.0 O O29 1 0.82771900 0.38581900 0.86858600 1.0 O O30 1 0.63221000 0.48770900 0.95347400 1.0 O O31 1 0.73698900 0.56763600 0.74830900 1.0 O O32 1 0.20913300 0.57771900 0.94190000 1.0 O O33 1 0.51723300 0.95913300 0.13141400 1.0 O O34 1 0.54086700 0.98276700 0.86858600 1.0 O O35 1 0.11779000 0.57126400 0.35549900 1.0 O O36 1 0.63581900 0.26723300 0.05810000 1.0 O O37 1 0.51132000 0.68067300 0.74830900 1.0 O O38 1 0.73770900 0.28423500 0.35549900 1.0 O O39 1 0.92873600 0.38221000 0.64450100 1.0 O O40 1 0.81763600 0.56932700 0.33064700 1.0 O O41 1 0.82126400 0.96576500 0.95347400 1.0 O O42 1 0.23868000 0.48698900 0.66935300 1.0 O O43 1 0.01229100 0.86779000 0.04652600 1.0 O O44 1 0.93236400 0.76301100 0.25169100 1.0 O O45 1 0.01301100 0.26132000 0.33064700 1.0 O O46 1 0.81932700 0.98868000 0.25169100 1.0 O O47 1 0.61418100 0.48276700 0.44190000 1.0 O O48 1 0.92228100 0.29086700 0.05810000 1.0 O O49 1 0.21576500 0.76229100 0.64450100 1.0 O O50 1 0.53423500 0.67873600 0.04652600 1.0 O O51 1 0.11418100 0.67228100 0.13141400 1.0 O O52 1 0.31932700 0.06763600 0.83064700 1.0 O O53 1 0.42228100 0.36418100 0.63141400 1.0 O O54 1 0.61779000 0.26229100 0.54652600 1.0 O O55 1 0.51301100 0.18236400 0.75169100 1.0 O O56 1 0.04086700 0.17228100 0.55810000 1.0 O O57 1 0.73276700 0.79086700 0.36858600 1.0 O O58 1 0.70913300 0.76723300 0.63141400 1.0 O O59 1 0.13221000 0.17873600 0.14450100 1.0 O O60 1 0.13581900 0.07771900 0.36858600 1.0 O O61 1 0.71576500 0.07126400 0.45347400 1.0 O O62 1 0.03423500 0.98770900 0.85549900 1.0 O O63 1 0.01723300 0.88581900 0.55810000 1.0 O O64 1 0.32771900 0.45913300 0.44190000 1.0 O O65 1 0.43067300 0.76132000 0.24830900 1.0 O O66 1 0.23698900 0.48868000 0.16935300 1.0 O O67 1 0.31763600 0.98698900 0.24830900 1.0 O O68 1 0.23770900 0.88221000 0.45347400 1.0 O O69 1 0.01132000 0.26301100 0.83064700 1.0 O O70 1 0.42873600 0.78423500 0.54652600 1.0 O O71 1 0.43236400 0.18067300 0.16935300 1.0 O O72 1 0.32126400 0.36779000 0.85549900 1.0 O O73 1 0.51229100 0.46576500 0.14450100 1.0 O O74 1 0.73868000 0.06932700 0.75169100 1.0 O O75 1 0.23276700 0.86418100 0.94190000 1.0