# generated using pymatgen data_Ca7Al3Si10N21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05277800 _cell_length_b 5.65911145 _cell_length_c 34.38679619 _cell_angle_alpha 94.58515766 _cell_angle_beta 90.13392211 _cell_angle_gamma 90.07948762 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca7Al3Si10N21 _chemical_formula_sum 'Ca14 Al6 Si20 N42' _cell_volume 980.11337250 _cell_formula_units_Z 2 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 0.49696600 0.69632700 0.99424700 1.0 Ca Ca1 1 0.49341800 0.53390600 0.72008000 1.0 Ca Ca2 1 0.54484100 0.13395500 0.86671600 1.0 Ca Ca3 1 0.49331400 0.95073200 0.56528600 1.0 Ca Ca4 1 0.49407600 0.84165900 0.29015200 1.0 Ca Ca5 1 0.54225800 0.41315200 0.41729800 1.0 Ca Ca6 1 0.48466100 0.24553100 0.14360100 1.0 Ca Ca7 1 0.01670700 0.71533300 0.86655900 1.0 Ca Ca8 1 0.99183100 0.35772800 0.98316100 1.0 Ca Ca9 1 0.01614300 0.99860600 0.41339700 1.0 Ca Ca10 1 0.99690000 0.17301300 0.71225900 1.0 Ca Ca11 1 0.99076500 0.88726500 0.14269300 1.0 Ca Ca12 1 0.98389000 0.52717400 0.31009300 1.0 Ca Ca13 1 0.99691800 0.60295300 0.57097000 1.0 Al Al14 1 0.47537900 0.03952900 0.76495400 1.0 Al Al15 1 0.49918700 0.33458900 0.33397900 1.0 Al Al16 1 0.48394300 0.89316400 0.47544400 1.0 Al Al17 1 0.46519000 0.45018600 0.62286700 1.0 Al Al18 1 0.46343400 0.75231200 0.19192700 1.0 Al Al19 1 0.46200000 0.18363800 0.04880500 1.0 Si Si20 1 0.01181900 0.84821400 0.95107500 1.0 Si Si21 1 0.98340400 0.22710400 0.80690000 1.0 Si Si22 1 0.96004700 0.66131000 0.66714100 1.0 Si Si23 1 0.97408400 0.72566400 0.76608900 1.0 Si Si24 1 0.98244300 0.10303000 0.52193900 1.0 Si Si25 1 0.95935900 0.13769100 0.62152000 1.0 Si Si26 1 0.98625900 0.56845900 0.48107700 1.0 Si Si27 1 0.96302600 0.97010400 0.23466800 1.0 Si Si28 1 0.01619900 0.03431000 0.33251900 1.0 Si Si29 1 0.95798600 0.39084200 0.09251200 1.0 Si Si30 1 0.96386000 0.44139500 0.19244400 1.0 Si Si31 1 0.95579900 0.87348800 0.04910900 1.0 Si Si32 1 0.49478500 0.15450200 0.95076500 1.0 Si Si33 1 0.48594100 0.55528700 0.81048100 1.0 Si Si34 1 0.49453300 0.61634200 0.91164000 1.0 Si Si35 1 0.49055800 0.41795700 0.52353400 1.0 Si Si36 1 0.47160900 0.97199400 0.66522600 1.0 Si Si37 1 0.50691900 0.84054700 0.37234900 1.0 Si Si38 1 0.46409800 0.69893800 0.09215200 1.0 Si Si39 1 0.47488100 0.27955600 0.23499000 1.0 N N40 1 0.67449800 0.87196100 0.93460200 1.0 N N41 1 0.61821000 0.68809500 0.65814500 1.0 N N42 1 0.64178100 0.28484900 0.79512700 1.0 N N43 1 0.64508800 0.14164100 0.51205400 1.0 N N44 1 0.66267700 0.58347800 0.36032700 1.0 N N45 1 0.61480200 0.41847300 0.08447100 1.0 N N46 1 0.62626100 0.99871100 0.22191600 1.0 N N47 1 0.63503000 0.75217500 0.77855000 1.0 N N48 1 0.64270900 0.36816300 0.92552900 1.0 N N49 1 0.65187800 0.62847700 0.49834500 1.0 N N50 1 0.68750700 0.05956300 0.34897100 1.0 N N51 1 0.61796100 0.15163300 0.63215400 1.0 N N52 1 0.61438700 0.88602900 0.06059400 1.0 N N53 1 0.62210100 0.46072600 0.20076200 1.0 N N54 1 0.53201500 0.25546600 0.99961700 1.0 N N55 1 0.50754700 0.10046500 0.71173500 1.0 N N56 1 0.51389000 0.64352500 0.85941300 1.0 N N57 1 0.51218100 0.52719400 0.57307700 1.0 N N58 1 0.51787100 0.39577400 0.28066200 1.0 N N59 1 0.50432600 0.92608600 0.42357600 1.0 N N60 1 0.48946500 0.81835400 0.13944800 1.0 N N61 1 0.13472200 0.85990700 0.49736100 1.0 N N62 1 0.14311000 0.51847000 0.79419400 1.0 N N63 1 0.17662100 0.09116200 0.94089500 1.0 N N64 1 0.17791800 0.61536600 0.92847100 1.0 N N65 1 0.14442800 0.37493200 0.51678000 1.0 N N66 1 0.11987400 0.92806600 0.65238200 1.0 N N67 1 0.09581200 0.42129200 0.63723000 1.0 N N68 1 0.10447300 0.01199700 0.76956600 1.0 N N69 1 0.11416000 0.66218000 0.07966100 1.0 N N70 1 0.13394300 0.22540000 0.21743800 1.0 N N71 1 0.09701500 0.15327700 0.06360100 1.0 N N72 1 0.19770500 0.81562300 0.35131800 1.0 N N73 1 0.09596100 0.72732600 0.20298200 1.0 N N74 1 0.16814600 0.28123700 0.34851500 1.0 N N75 1 0.04015800 0.13172700 0.85031900 1.0 N N76 1 0.99594200 0.78244700 0.00111800 1.0 N N77 1 0.02694900 0.43301700 0.43751400 1.0 N N78 1 0.00827400 0.04589300 0.57345700 1.0 N N79 1 0.00478700 0.61193800 0.71603000 1.0 N N80 1 0.00611800 0.34401700 0.14184900 1.0 N N81 1 0.99947300 0.92614400 0.28191300 1.0