# generated using pymatgen data_Ca8H3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18130900 _cell_length_b 7.18303560 _cell_length_c 29.63560156 _cell_angle_alpha 96.91735699 _cell_angle_beta 90.04104681 _cell_angle_gamma 119.94335489 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca8H3N4 _chemical_formula_sum 'Ca40 H15 N20' _cell_volume 1311.72295152 _cell_formula_units_Z 5 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 0.25913300 0.57723700 0.05311600 1.0 Ca Ca1 1 0.26508400 0.30886100 0.14245800 1.0 Ca Ca2 1 0.71560200 0.58215900 0.05197400 1.0 Ca Ca3 1 0.25942100 0.12945900 0.05276700 1.0 Ca Ca4 1 0.26157400 0.98131700 0.25232500 1.0 Ca Ca5 1 0.73535300 0.27053900 0.14724900 1.0 Ca Ca6 1 0.74104900 0.09115600 0.05755300 1.0 Ca Ca7 1 0.28819500 0.82283000 0.14689600 1.0 Ca Ca8 1 0.26371600 0.70887300 0.34246400 1.0 Ca Ca9 1 0.71231900 0.97804200 0.25276300 1.0 Ca Ca10 1 0.73734700 0.81769500 0.14803600 1.0 Ca Ca11 1 0.26364100 0.52946900 0.25276300 1.0 Ca Ca12 1 0.26160100 0.38140300 0.45232600 1.0 Ca Ca13 1 0.73626400 0.67052500 0.34725600 1.0 Ca Ca14 1 0.73630900 0.49113700 0.25755000 1.0 Ca Ca15 1 0.28768500 0.22196400 0.34725800 1.0 Ca Ca16 1 0.71230400 0.37802500 0.45274900 1.0 Ca Ca17 1 0.26372400 0.10887900 0.54245800 1.0 Ca Ca18 1 0.73838500 0.21858800 0.34768300 1.0 Ca Ca19 1 0.26372100 0.92945800 0.45275300 1.0 Ca Ca20 1 0.26161500 0.78141200 0.65231700 1.0 Ca Ca21 1 0.73627900 0.07054200 0.54724700 1.0 Ca Ca22 1 0.28769600 0.62197500 0.54725100 1.0 Ca Ca23 1 0.73627600 0.89112100 0.45754200 1.0 Ca Ca24 1 0.26369100 0.50886300 0.74245000 1.0 Ca Ca25 1 0.71231500 0.77803600 0.65274200 1.0 Ca Ca26 1 0.73839900 0.61859700 0.54767400 1.0 Ca Ca27 1 0.26373600 0.32947500 0.65274400 1.0 Ca Ca28 1 0.26265300 0.18230500 0.85196400 1.0 Ca Ca29 1 0.73635900 0.47053100 0.74723700 1.0 Ca Ca30 1 0.73628400 0.29112700 0.65753600 1.0 Ca Ca31 1 0.28768100 0.02195800 0.74723700 1.0 Ca Ca32 1 0.25895100 0.90884400 0.94244700 1.0 Ca Ca33 1 0.71180500 0.17717000 0.85310400 1.0 Ca Ca34 1 0.73842600 0.01868300 0.74767500 1.0 Ca Ca35 1 0.26464700 0.72946100 0.85275100 1.0 Ca Ca36 1 0.74057900 0.87054100 0.94723300 1.0 Ca Ca37 1 0.73491600 0.69113900 0.85754200 1.0 Ca Ca38 1 0.28439800 0.41784100 0.94802600 1.0 Ca Ca39 1 0.74086700 0.42276300 0.94688400 1.0 H H40 1 0.00000000 0.00000000 0.00000000 1.0 H H41 1 0.00000000 0.50000000 0.00000000 1.0 H H42 1 0.99991500 0.90001900 0.20000000 1.0 H H43 1 0.00000900 0.30000900 0.39999600 1.0 H H44 1 0.50000200 0.40004600 0.20000100 1.0 H H45 1 0.99915500 0.70001300 0.09999400 1.0 H H46 1 0.00001700 0.10001700 0.29999100 1.0 H H47 1 0.99999100 0.69999100 0.60000400 1.0 H H48 1 0.50000100 0.80000200 0.39999600 1.0 H H49 1 0.00084500 0.29998700 0.90000600 1.0 H H50 1 0.00008500 0.09998100 0.80000000 1.0 H H51 1 0.99998300 0.89998300 0.70000900 1.0 H H52 1 0.49999900 0.19999800 0.60000400 1.0 H H53 1 0.00000000 0.50000000 0.50000000 1.0 H H54 1 0.49999800 0.59995400 0.79999900 1.0 N N55 1 0.50000000 0.50000000 0.00000000 1.0 N N56 1 0.99972600 0.19962400 0.10014300 1.0 N N57 1 0.50039900 0.20038900 0.09984200 1.0 N N58 1 0.50001900 0.10002200 0.29998800 1.0 N N59 1 0.50015800 0.90001400 0.19999300 1.0 N N60 1 0.00002800 0.60001200 0.29999000 1.0 N N61 1 0.50000800 0.60000600 0.29999100 1.0 N N62 1 0.50032500 0.70002100 0.09999000 1.0 N N63 1 0.50000000 0.50000000 0.50000000 1.0 N N64 1 0.50001300 0.30000800 0.39999300 1.0 N N65 1 0.00000000 0.00000000 0.50000000 1.0 N N66 1 0.50000000 0.00000000 0.50000000 1.0 N N67 1 0.49998100 0.89997800 0.70001200 1.0 N N68 1 0.99997200 0.39998800 0.70001000 1.0 N N69 1 0.49998700 0.69999200 0.60000700 1.0 N N70 1 0.49999200 0.39999400 0.70000900 1.0 N N71 1 0.49984200 0.09998600 0.80000700 1.0 N N72 1 0.00027400 0.80037600 0.89985700 1.0 N N73 1 0.49960100 0.79961100 0.90015800 1.0 N N74 1 0.49967500 0.29997900 0.90001000 1.0