# generated using pymatgen data_Ca5(IrN3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05083250 _cell_length_b 6.72737616 _cell_length_c 12.46101461 _cell_angle_alpha 89.99999927 _cell_angle_beta 101.55229235 _cell_angle_gamma 123.77306864 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5(IrN3)2 _chemical_formula_sum 'Ca10 Ir4 N12' _cell_volume 409.22260685 _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 0.00000000 0.37438800 0.75000000 1.0 Ca Ca1 1 0.00000000 0.62561200 0.25000000 1.0 Ca Ca2 1 0.11934000 0.80273400 0.00083200 1.0 Ca Ca3 1 0.88066000 0.68339400 0.49916800 1.0 Ca Ca4 1 0.88066000 0.19726600 0.99916800 1.0 Ca Ca5 1 0.11934000 0.31660600 0.50083200 1.0 Ca Ca6 1 0.32309700 0.03892600 0.72353200 1.0 Ca Ca7 1 0.67690300 0.71582900 0.77646800 1.0 Ca Ca8 1 0.67690300 0.96107400 0.27646800 1.0 Ca Ca9 1 0.32309700 0.28417100 0.22353200 1.0 Ir Ir10 1 0.53611000 0.83422100 0.55308700 1.0 Ir Ir11 1 0.46389000 0.29811100 0.94691300 1.0 Ir Ir12 1 0.46389000 0.16577900 0.44691300 1.0 Ir Ir13 1 0.53611000 0.70188900 0.05308700 1.0 N N14 1 0.26842200 0.67334100 0.64026800 1.0 N N15 1 0.73157800 0.40492000 0.85973200 1.0 N N16 1 0.73157800 0.32665900 0.35973200 1.0 N N17 1 0.26842200 0.59508000 0.14026800 1.0 N N18 1 0.58217200 0.28484400 0.59531000 1.0 N N19 1 0.41782800 0.70267200 0.90469000 1.0 N N20 1 0.41782800 0.71515600 0.40469000 1.0 N N21 1 0.58217200 0.29732800 0.09531000 1.0 N N22 1 0.91237900 0.99569900 0.62745400 1.0 N N23 1 0.08762100 0.08332000 0.87254600 1.0 N N24 1 0.08762100 0.00430100 0.37254600 1.0 N N25 1 0.91237900 0.91668000 0.12745400 1.0