# generated using pymatgen data_Ca7SiN6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17597400 _cell_length_b 10.81628800 _cell_length_c 12.99618700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca7SiN6 _chemical_formula_sum 'Ca28 Si4 N24' _cell_volume 868.15976239 _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 0.73532300 0.03844400 0.97973800 1.0 Ca Ca1 1 0.76467700 0.46155600 0.47973800 1.0 Ca Ca2 1 0.76467700 0.53844400 0.02026200 1.0 Ca Ca3 1 0.73532300 0.96155600 0.52026200 1.0 Ca Ca4 1 0.26467700 0.96155600 0.02026200 1.0 Ca Ca5 1 0.23532300 0.53844400 0.52026200 1.0 Ca Ca6 1 0.23532300 0.46155600 0.97973800 1.0 Ca Ca7 1 0.26467700 0.03844400 0.47973800 1.0 Ca Ca8 1 0.85609800 0.22556200 0.62534200 1.0 Ca Ca9 1 0.64390200 0.27443800 0.12534200 1.0 Ca Ca10 1 0.64390200 0.72556200 0.37465800 1.0 Ca Ca11 1 0.85609800 0.77443800 0.87465800 1.0 Ca Ca12 1 0.14390200 0.77443800 0.37465800 1.0 Ca Ca13 1 0.35609800 0.72556200 0.87465800 1.0 Ca Ca14 1 0.35609800 0.27443800 0.62534200 1.0 Ca Ca15 1 0.14390200 0.22556200 0.12534200 1.0 Ca Ca16 1 0.61171800 0.29429700 0.87849500 1.0 Ca Ca17 1 0.88828200 0.20570300 0.37849500 1.0 Ca Ca18 1 0.88828200 0.79429700 0.12150500 1.0 Ca Ca19 1 0.61171800 0.70570300 0.62150500 1.0 Ca Ca20 1 0.38828200 0.70570300 0.12150500 1.0 Ca Ca21 1 0.11171800 0.79429700 0.62150500 1.0 Ca Ca22 1 0.11171800 0.20570300 0.87849500 1.0 Ca Ca23 1 0.38828200 0.29429700 0.37849500 1.0 Ca Ca24 1 0.44305500 0.00000000 0.75000000 1.0 Ca Ca25 1 0.05694500 0.50000000 0.25000000 1.0 Ca Ca26 1 0.55694500 0.00000000 0.25000000 1.0 Ca Ca27 1 0.94305500 0.50000000 0.75000000 1.0 Si Si28 1 0.93291100 0.00000000 0.75000000 1.0 Si Si29 1 0.56708900 0.50000000 0.25000000 1.0 Si Si30 1 0.06708900 0.00000000 0.25000000 1.0 Si Si31 1 0.43291100 0.50000000 0.75000000 1.0 N N32 1 0.76353200 0.12611400 0.79090500 1.0 N N33 1 0.73646800 0.37388600 0.29090500 1.0 N N34 1 0.73646800 0.62611400 0.20909500 1.0 N N35 1 0.76353200 0.87388600 0.70909500 1.0 N N36 1 0.23646800 0.87388600 0.20909500 1.0 N N37 1 0.26353200 0.62611400 0.70909500 1.0 N N38 1 0.26353200 0.37388600 0.79090500 1.0 N N39 1 0.23646800 0.12611400 0.29090500 1.0 N N40 1 0.59219800 0.16655400 0.50327300 1.0 N N41 1 0.90780200 0.33344600 0.00327300 1.0 N N42 1 0.90780200 0.66655400 0.49672700 1.0 N N43 1 0.59219800 0.83344600 0.99672700 1.0 N N44 1 0.40780200 0.83344600 0.49672700 1.0 N N45 1 0.09219800 0.66655400 0.99672700 1.0 N N46 1 0.09219800 0.33344600 0.50327300 1.0 N N47 1 0.40780200 0.16655400 0.00327300 1.0 N N48 1 0.60020000 0.45461100 0.64494700 1.0 N N49 1 0.89980000 0.04538900 0.14494700 1.0 N N50 1 0.89980000 0.95461100 0.35505300 1.0 N N51 1 0.60020000 0.54538900 0.85505300 1.0 N N52 1 0.39980000 0.54538900 0.35505300 1.0 N N53 1 0.10020000 0.95461100 0.85505300 1.0 N N54 1 0.10020000 0.04538900 0.64494700 1.0 N N55 1 0.39980000 0.45461100 0.14494700 1.0