# generated using pymatgen data_Ca(CrN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.22678939 _cell_length_b 10.22678939 _cell_length_c 10.22678939 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(CrN2)2 _chemical_formula_sum 'Ca12 Cr24 N48' _cell_volume 1069.59148438 _cell_formula_units_Z 12 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 0.50000000 0.50000000 0.00000000 1.0 Ca Ca1 1 0.50000000 0.00000000 0.50000000 1.0 Ca Ca2 1 -0.00000000 0.50000000 0.50000000 1.0 Ca Ca3 1 -0.00000000 0.00000000 0.00000000 1.0 Ca Ca4 1 0.12269047 0.87730953 0.37730953 1.0 Ca Ca5 1 0.87730953 0.37730953 0.12269047 1.0 Ca Ca6 1 0.37730953 0.12269047 0.87730953 1.0 Ca Ca7 1 0.62269047 0.62269047 0.62269047 1.0 Ca Ca8 1 0.87730953 0.12269047 0.62269047 1.0 Ca Ca9 1 0.12269047 0.62269047 0.87730953 1.0 Ca Ca10 1 0.62269047 0.87730953 0.12269047 1.0 Ca Ca11 1 0.37730953 0.37730953 0.37730953 1.0 Cr Cr12 1 0.37620566 0.70205701 0.36379907 1.0 Cr Cr13 1 0.62379434 0.20205701 0.13620093 1.0 Cr Cr14 1 0.12379434 0.29794299 0.86379907 1.0 Cr Cr15 1 0.87620566 0.79794299 0.63620093 1.0 Cr Cr16 1 0.36379907 0.37620566 0.70205701 1.0 Cr Cr17 1 0.13620093 0.62379434 0.20205701 1.0 Cr Cr18 1 0.86379907 0.12379434 0.29794299 1.0 Cr Cr19 1 0.63620093 0.87620566 0.79794299 1.0 Cr Cr20 1 0.70205701 0.36379907 0.37620566 1.0 Cr Cr21 1 0.20205701 0.13620093 0.62379434 1.0 Cr Cr22 1 0.29794299 0.86379907 0.12379434 1.0 Cr Cr23 1 0.79794299 0.63620093 0.87620566 1.0 Cr Cr24 1 0.62379434 0.29794299 0.63620093 1.0 Cr Cr25 1 0.37620566 0.79794299 0.86379907 1.0 Cr Cr26 1 0.87620566 0.70205701 0.13620093 1.0 Cr Cr27 1 0.12379434 0.20205701 0.36379907 1.0 Cr Cr28 1 0.63620093 0.62379434 0.29794299 1.0 Cr Cr29 1 0.86379907 0.37620566 0.79794299 1.0 Cr Cr30 1 0.13620093 0.87620566 0.70205701 1.0 Cr Cr31 1 0.36379907 0.12379434 0.20205701 1.0 Cr Cr32 1 0.29794299 0.63620093 0.62379434 1.0 Cr Cr33 1 0.79794299 0.86379907 0.37620566 1.0 Cr Cr34 1 0.70205701 0.13620093 0.87620566 1.0 Cr Cr35 1 0.20205701 0.36379907 0.12379434 1.0 N N36 1 0.35940390 0.85837393 0.28600882 1.0 N N37 1 0.64059610 0.35837393 0.21399118 1.0 N N38 1 0.14059610 0.14162607 0.78600882 1.0 N N39 1 0.85940390 0.64162607 0.71399118 1.0 N N40 1 0.28600882 0.35940390 0.85837393 1.0 N N41 1 0.21399118 0.64059610 0.35837393 1.0 N N42 1 0.78600882 0.14059610 0.14162607 1.0 N N43 1 0.71399118 0.85940390 0.64162607 1.0 N N44 1 0.85837393 0.28600882 0.35940390 1.0 N N45 1 0.35837393 0.21399118 0.64059610 1.0 N N46 1 0.14162607 0.78600882 0.14059610 1.0 N N47 1 0.64162607 0.71399118 0.85940390 1.0 N N48 1 0.64059610 0.14162607 0.71399118 1.0 N N49 1 0.35940390 0.64162607 0.78600882 1.0 N N50 1 0.85940390 0.85837393 0.21399118 1.0 N N51 1 0.14059610 0.35837393 0.28600882 1.0 N N52 1 0.71399118 0.64059610 0.14162607 1.0 N N53 1 0.78600882 0.35940390 0.64162607 1.0 N N54 1 0.21399118 0.85940390 0.85837393 1.0 N N55 1 0.28600882 0.14059610 0.35837393 1.0 N N56 1 0.14162607 0.71399118 0.64059610 1.0 N N57 1 0.64162607 0.78600882 0.35940390 1.0 N N58 1 0.85837393 0.21399118 0.85940390 1.0 N N59 1 0.35837393 0.28600882 0.14059610 1.0 N N60 1 0.42163520 0.72223518 0.52876311 1.0 N N61 1 0.57836480 0.22223518 0.97123689 1.0 N N62 1 0.07836480 0.27776482 0.02876311 1.0 N N63 1 0.92163520 0.77776482 0.47123689 1.0 N N64 1 0.52876311 0.42163520 0.72223518 1.0 N N65 1 0.97123689 0.57836480 0.22223518 1.0 N N66 1 0.02876311 0.07836480 0.27776482 1.0 N N67 1 0.47123689 0.92163520 0.77776482 1.0 N N68 1 0.72223518 0.52876311 0.42163520 1.0 N N69 1 0.22223518 0.97123689 0.57836480 1.0 N N70 1 0.27776482 0.02876311 0.07836480 1.0 N N71 1 0.77776482 0.47123689 0.92163520 1.0 N N72 1 0.57836480 0.27776482 0.47123689 1.0 N N73 1 0.42163520 0.77776482 0.02876311 1.0 N N74 1 0.92163520 0.72223518 0.97123689 1.0 N N75 1 0.07836480 0.22223518 0.52876311 1.0 N N76 1 0.47123689 0.57836480 0.27776482 1.0 N N77 1 0.02876311 0.42163520 0.77776482 1.0 N N78 1 0.97123689 0.92163520 0.72223518 1.0 N N79 1 0.52876311 0.07836480 0.22223518 1.0 N N80 1 0.27776482 0.47123689 0.57836480 1.0 N N81 1 0.77776482 0.02876311 0.42163520 1.0 N N82 1 0.72223518 0.97123689 0.92163520 1.0 N N83 1 0.22223518 0.52876311 0.07836480 1.0