# generated using pymatgen data_CuSiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08418300 _cell_length_b 10.16423300 _cell_length_c 12.85703900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSiN2 _chemical_formula_sum 'Cu16 Si16 N32' _cell_volume 664.41089819 _cell_formula_units_Z 16 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 Cu Cu0 1 0.69626900 0.96964800 0.43820400 1.0 Cu Cu1 1 0.19626900 0.53035200 0.56179600 1.0 Cu Cu2 1 0.30373100 0.46964800 0.06179600 1.0 Cu Cu3 1 0.80373100 0.03035200 0.93820400 1.0 Cu Cu4 1 0.30373100 0.03035200 0.56179600 1.0 Cu Cu5 1 0.80373100 0.46964800 0.43820400 1.0 Cu Cu6 1 0.69626900 0.53035200 0.93820400 1.0 Cu Cu7 1 0.19626900 0.96964800 0.06179600 1.0 Cu Cu8 1 0.77684600 0.27807200 0.30773700 1.0 Cu Cu9 1 0.27684600 0.22192800 0.69226300 1.0 Cu Cu10 1 0.22315400 0.77807200 0.19226300 1.0 Cu Cu11 1 0.72315400 0.72192800 0.80773700 1.0 Cu Cu12 1 0.22315400 0.72192800 0.69226300 1.0 Cu Cu13 1 0.72315400 0.77807200 0.30773700 1.0 Cu Cu14 1 0.77684600 0.22192800 0.80773700 1.0 Cu Cu15 1 0.27684600 0.27807200 0.19226300 1.0 Si Si16 1 0.65622300 0.03426200 0.18621000 1.0 Si Si17 1 0.15622300 0.46573800 0.81379000 1.0 Si Si18 1 0.34377700 0.53426200 0.31379000 1.0 Si Si19 1 0.84377700 0.96573800 0.68621000 1.0 Si Si20 1 0.34377700 0.96573800 0.81379000 1.0 Si Si21 1 0.84377700 0.53426200 0.18621000 1.0 Si Si22 1 0.65622300 0.46573800 0.68621000 1.0 Si Si23 1 0.15622300 0.03426200 0.31379000 1.0 Si Si24 1 0.78588200 0.28769200 0.06098100 1.0 Si Si25 1 0.28588200 0.21230800 0.93901900 1.0 Si Si26 1 0.21411800 0.78769200 0.43901900 1.0 Si Si27 1 0.71411800 0.71230800 0.56098100 1.0 Si Si28 1 0.21411800 0.71230800 0.93901900 1.0 Si Si29 1 0.71411800 0.78769200 0.06098100 1.0 Si Si30 1 0.78588200 0.21230800 0.56098100 1.0 Si Si31 1 0.28588200 0.28769200 0.43901900 1.0 N N32 1 0.67009000 0.48560200 0.29638000 1.0 N N33 1 0.17009000 0.01439800 0.70362000 1.0 N N34 1 0.32991000 0.98560200 0.20362000 1.0 N N35 1 0.82991000 0.51439800 0.79638000 1.0 N N36 1 0.32991000 0.51439800 0.70362000 1.0 N N37 1 0.82991000 0.98560200 0.29638000 1.0 N N38 1 0.67009000 0.01439800 0.79638000 1.0 N N39 1 0.17009000 0.48560200 0.20362000 1.0 N N40 1 0.62685800 0.27225000 0.45148300 1.0 N N41 1 0.12685800 0.22775000 0.54851700 1.0 N N42 1 0.37314200 0.77225000 0.04851700 1.0 N N43 1 0.87314200 0.72775000 0.95148300 1.0 N N44 1 0.37314200 0.72775000 0.54851700 1.0 N N45 1 0.87314200 0.77225000 0.45148300 1.0 N N46 1 0.62685800 0.22775000 0.95148300 1.0 N N47 1 0.12685800 0.27225000 0.04851700 1.0 N N48 1 0.71702700 0.45492700 0.07689600 1.0 N N49 1 0.21702700 0.04507300 0.92310400 1.0 N N50 1 0.28297300 0.95492700 0.42310400 1.0 N N51 1 0.78297300 0.54507300 0.57689600 1.0 N N52 1 0.28297300 0.54507300 0.92310400 1.0 N N53 1 0.78297300 0.95492700 0.07689600 1.0 N N54 1 0.71702700 0.04507300 0.57689600 1.0 N N55 1 0.21702700 0.45492700 0.42310400 1.0 N N56 1 0.66727600 0.20562500 0.17147000 1.0 N N57 1 0.16727600 0.29437500 0.82853000 1.0 N N58 1 0.33272400 0.70562500 0.32853000 1.0 N N59 1 0.83272400 0.79437500 0.67147000 1.0 N N60 1 0.33272400 0.79437500 0.82853000 1.0 N N61 1 0.83272400 0.70562500 0.17147000 1.0 N N62 1 0.66727600 0.29437500 0.67147000 1.0 N N63 1 0.16727600 0.20562500 0.32853000 1.0