# generated using pymatgen data_Ca16(SiN2)17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.67789364 _cell_length_b 10.67789364 _cell_length_c 10.67789364 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca16(SiN2)17 _chemical_formula_sum 'Ca16 Si17 N34' _cell_volume 860.87832582 _cell_formula_units_Z 1 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 0.71104300 0.28895700 0.71104300 1.0 Ca Ca1 1 0.28895700 0.71104300 0.71104300 1.0 Ca Ca2 1 0.28895700 0.28895700 0.71104300 1.0 Ca Ca3 1 0.28895700 0.71104300 0.28895700 1.0 Ca Ca4 1 0.71104300 0.71104300 0.28895700 1.0 Ca Ca5 1 0.71104300 0.28895700 0.28895700 1.0 Ca Ca6 1 0.50320900 0.50320900 0.99679100 1.0 Ca Ca7 1 0.99679100 0.50320900 0.99679100 1.0 Ca Ca8 1 0.50320900 0.99679100 0.99679100 1.0 Ca Ca9 1 0.99679100 0.99679100 0.50320900 1.0 Ca Ca10 1 0.50320900 0.99679100 0.50320900 1.0 Ca Ca11 1 0.99679100 0.50320900 0.50320900 1.0 Ca Ca12 1 0.07691800 0.07691800 0.07691800 1.0 Ca Ca13 1 0.76924600 0.07691800 0.07691800 1.0 Ca Ca14 1 0.07691800 0.76924600 0.07691800 1.0 Ca Ca15 1 0.07691800 0.07691800 0.76924600 1.0 Si Si16 1 0.50000000 0.50000000 0.50000000 1.0 Si Si17 1 0.36528200 0.36528200 0.90415500 1.0 Si Si18 1 0.36528200 0.90415500 0.36528200 1.0 Si Si19 1 0.90415500 0.36528200 0.36528200 1.0 Si Si20 1 0.36528200 0.36528200 0.36528200 1.0 Si Si21 1 0.18052200 0.45843400 0.18052200 1.0 Si Si22 1 0.18052200 0.18052200 0.18052200 1.0 Si Si23 1 0.45843400 0.18052200 0.18052200 1.0 Si Si24 1 0.18052200 0.18052200 0.45843400 1.0 Si Si25 1 0.86330900 0.41007300 0.86330900 1.0 Si Si26 1 0.86330900 0.86330900 0.86330900 1.0 Si Si27 1 0.41007300 0.86330900 0.86330900 1.0 Si Si28 1 0.86330900 0.86330900 0.41007300 1.0 Si Si29 1 0.67771800 0.67771800 0.96684600 1.0 Si Si30 1 0.67771800 0.96684600 0.67771800 1.0 Si Si31 1 0.96684600 0.67771800 0.67771800 1.0 Si Si32 1 0.67771800 0.67771800 0.67771800 1.0 N N33 1 0.43189800 0.43189800 0.70430600 1.0 N N34 1 0.43189800 0.70430600 0.43189800 1.0 N N35 1 0.70430600 0.43189800 0.43189800 1.0 N N36 1 0.43189800 0.43189800 0.43189800 1.0 N N37 1 0.25062100 0.51746700 0.98129100 1.0 N N38 1 0.25062100 0.25062100 0.98129100 1.0 N N39 1 0.51746700 0.25062100 0.98129100 1.0 N N40 1 0.25062100 0.98129100 0.51746700 1.0 N N41 1 0.51746700 0.98129100 0.25062100 1.0 N N42 1 0.25062100 0.98129100 0.25062100 1.0 N N43 1 0.98129100 0.25062100 0.25062100 1.0 N N44 1 0.98129100 0.51746700 0.25062100 1.0 N N45 1 0.98129100 0.25062100 0.51746700 1.0 N N46 1 0.51746700 0.25062100 0.25062100 1.0 N N47 1 0.25062100 0.25062100 0.51746700 1.0 N N48 1 0.25062100 0.51746700 0.25062100 1.0 N N49 1 0.25000000 0.25000000 0.25000000 1.0 N N50 1 0.75000000 0.75000000 0.75000000 1.0 N N51 1 0.74983700 0.48125600 0.01906900 1.0 N N52 1 0.74983700 0.74983700 0.01906900 1.0 N N53 1 0.48125600 0.74983700 0.01906900 1.0 N N54 1 0.74983700 0.01906900 0.48125600 1.0 N N55 1 0.48125600 0.01906900 0.74983700 1.0 N N56 1 0.74983700 0.01906900 0.74983700 1.0 N N57 1 0.01906900 0.74983700 0.74983700 1.0 N N58 1 0.01906900 0.48125600 0.74983700 1.0 N N59 1 0.01906900 0.74983700 0.48125600 1.0 N N60 1 0.48125600 0.74983700 0.74983700 1.0 N N61 1 0.74983700 0.74983700 0.48125600 1.0 N N62 1 0.74983700 0.48125600 0.74983700 1.0 N N63 1 0.92714400 0.21856900 0.92714400 1.0 N N64 1 0.92714400 0.92714400 0.92714400 1.0 N N65 1 0.21856900 0.92714400 0.92714400 1.0 N N66 1 0.92714400 0.92714400 0.21856900 1.0