# generated using pymatgen data_Ca5Al2(SiN4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17776600 _cell_length_b 9.29503000 _cell_length_c 15.56467300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5Al2(SiN4)2 _chemical_formula_sum 'Ca20 Al8 Si8 N32' _cell_volume 893.76275135 _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 0.67112200 0.30178300 0.10401100 1.0 Ca Ca1 1 0.82887800 0.19821700 0.60401100 1.0 Ca Ca2 1 0.82887800 0.80178300 0.89598900 1.0 Ca Ca3 1 0.67112200 0.69821700 0.39598900 1.0 Ca Ca4 1 0.32887800 0.69821700 0.89598900 1.0 Ca Ca5 1 0.17112200 0.80178300 0.39598900 1.0 Ca Ca6 1 0.17112200 0.19821700 0.10401100 1.0 Ca Ca7 1 0.32887800 0.30178300 0.60401100 1.0 Ca Ca8 1 0.86528700 0.00000000 0.25000000 1.0 Ca Ca9 1 0.63471300 0.50000000 0.75000000 1.0 Ca Ca10 1 0.13471300 0.00000000 0.75000000 1.0 Ca Ca11 1 0.36528700 0.50000000 0.25000000 1.0 Ca Ca12 1 0.62599200 0.35905400 0.42531100 1.0 Ca Ca13 1 0.87400800 0.14094600 0.92531100 1.0 Ca Ca14 1 0.87400800 0.85905400 0.57468900 1.0 Ca Ca15 1 0.62599200 0.64094600 0.07468900 1.0 Ca Ca16 1 0.37400800 0.64094600 0.57468900 1.0 Ca Ca17 1 0.12599200 0.85905400 0.07468900 1.0 Ca Ca18 1 0.12599200 0.14094600 0.42531100 1.0 Ca Ca19 1 0.37400800 0.35905400 0.92531100 1.0 Al Al20 1 0.91141200 0.35480100 0.26347700 1.0 Al Al21 1 0.58858800 0.14519900 0.76347700 1.0 Al Al22 1 0.58858800 0.85480100 0.73652300 1.0 Al Al23 1 0.91141200 0.64519900 0.23652300 1.0 Al Al24 1 0.08858800 0.64519900 0.73652300 1.0 Al Al25 1 0.41141200 0.85480100 0.23652300 1.0 Al Al26 1 0.41141200 0.14519900 0.26347700 1.0 Al Al27 1 0.08858800 0.35480100 0.76347700 1.0 Si Si28 1 0.59469200 0.00640600 0.07055000 1.0 Si Si29 1 0.90530800 0.49359400 0.57055000 1.0 Si Si30 1 0.90530800 0.50640600 0.92945000 1.0 Si Si31 1 0.59469200 0.99359400 0.42945000 1.0 Si Si32 1 0.40530800 0.99359400 0.92945000 1.0 Si Si33 1 0.09469200 0.50640600 0.42945000 1.0 Si Si34 1 0.09469200 0.49359400 0.07055000 1.0 Si Si35 1 0.40530800 0.00640600 0.57055000 1.0 N N36 1 0.86089400 0.04695700 0.09056300 1.0 N N37 1 0.63910600 0.45304300 0.59056300 1.0 N N38 1 0.63910600 0.54695700 0.90943700 1.0 N N39 1 0.86089400 0.95304300 0.40943700 1.0 N N40 1 0.13910600 0.95304300 0.90943700 1.0 N N41 1 0.36089400 0.54695700 0.40943700 1.0 N N42 1 0.36089400 0.45304300 0.09056300 1.0 N N43 1 0.13910600 0.04695700 0.59056300 1.0 N N44 1 0.51359100 0.14093000 0.49457400 1.0 N N45 1 0.98640900 0.35907000 0.99457400 1.0 N N46 1 0.98640900 0.64093000 0.50542600 1.0 N N47 1 0.51359100 0.85907000 0.00542600 1.0 N N48 1 0.48640900 0.85907000 0.50542600 1.0 N N49 1 0.01359100 0.64093000 0.00542600 1.0 N N50 1 0.01359100 0.35907000 0.49457400 1.0 N N51 1 0.48640900 0.14093000 0.99457400 1.0 N N52 1 0.63461600 0.27768600 0.26801400 1.0 N N53 1 0.86538400 0.22231400 0.76801400 1.0 N N54 1 0.86538400 0.77768600 0.73198600 1.0 N N55 1 0.63461600 0.72231400 0.23198600 1.0 N N56 1 0.36538400 0.72231400 0.73198600 1.0 N N57 1 0.13461600 0.77768600 0.23198600 1.0 N N58 1 0.13461600 0.22231400 0.26801400 1.0 N N59 1 0.36538400 0.27768600 0.76801400 1.0 N N60 1 0.92793700 0.48043100 0.16140800 1.0 N N61 1 0.57206300 0.01956900 0.66140800 1.0 N N62 1 0.57206300 0.98043100 0.83859200 1.0 N N63 1 0.92793700 0.51956900 0.33859200 1.0 N N64 1 0.07206300 0.51956900 0.83859200 1.0 N N65 1 0.42793700 0.98043100 0.33859200 1.0 N N66 1 0.42793700 0.01956900 0.16140800 1.0 N N67 1 0.07206300 0.48043100 0.66140800 1.0