# generated using pymatgen data_Ca3ReN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.08445964 _cell_length_b 17.08445964 _cell_length_c 9.39111830 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999922 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3ReN4 _chemical_formula_sum 'Ca54 Re18 N72' _cell_volume 2373.83451883 _cell_formula_units_Z 18 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 0.00000000 0.75058447 1.0 Ca Ca1 1 0.00000000 0.00000000 0.25058447 1.0 Ca Ca2 1 0.66666700 0.33333300 0.81202201 1.0 Ca Ca3 1 0.33333300 0.66666700 0.31202201 1.0 Ca Ca4 1 0.33333300 0.66666700 0.83664161 1.0 Ca Ca5 1 0.66666700 0.33333300 0.33664161 1.0 Ca Ca6 1 0.66882952 0.69127801 0.84756432 1.0 Ca Ca7 1 0.30872199 0.97755151 0.84756432 1.0 Ca Ca8 1 0.02244849 0.33117048 0.84756432 1.0 Ca Ca9 1 0.69127801 0.66882952 0.34756432 1.0 Ca Ca10 1 0.97755151 0.30872199 0.34756432 1.0 Ca Ca11 1 0.33117048 0.02244849 0.34756432 1.0 Ca Ca12 1 0.68793152 0.03135453 0.68157357 1.0 Ca Ca13 1 0.96864547 0.65657798 0.68157357 1.0 Ca Ca14 1 0.34342202 0.31206848 0.68157357 1.0 Ca Ca15 1 0.03135453 0.68793152 0.18157357 1.0 Ca Ca16 1 0.65657798 0.96864547 0.18157357 1.0 Ca Ca17 1 0.31206848 0.34342202 0.18157357 1.0 Ca Ca18 1 0.77717057 0.86604602 0.55234383 1.0 Ca Ca19 1 0.13395398 0.91112456 0.55234383 1.0 Ca Ca20 1 0.08887544 0.22282943 0.55234383 1.0 Ca Ca21 1 0.86604602 0.77717057 0.05234383 1.0 Ca Ca22 1 0.91112456 0.13395398 0.05234383 1.0 Ca Ca23 1 0.22282943 0.08887544 0.05234383 1.0 Ca Ca24 1 0.76823373 0.91813410 0.89434279 1.0 Ca Ca25 1 0.08186590 0.85009963 0.89434279 1.0 Ca Ca26 1 0.14990037 0.23176627 0.89434279 1.0 Ca Ca27 1 0.91813410 0.76823373 0.39434279 1.0 Ca Ca28 1 0.85009963 0.08186590 0.39434279 1.0 Ca Ca29 1 0.23176627 0.14990037 0.39434279 1.0 Ca Ca30 1 0.81989961 0.25687820 0.65096879 1.0 Ca Ca31 1 0.74312180 0.56302041 0.65096879 1.0 Ca Ca32 1 0.43697959 0.18010039 0.65096879 1.0 Ca Ca33 1 0.25687820 0.81989961 0.15096879 1.0 Ca Ca34 1 0.56302041 0.74312180 0.15096879 1.0 Ca Ca35 1 0.18010039 0.43697959 0.15096879 1.0 Ca Ca36 1 0.47817984 0.59584025 0.65650622 1.0 Ca Ca37 1 0.40415975 0.88233958 0.65650622 1.0 Ca Ca38 1 0.11766042 0.52182016 0.65650622 1.0 Ca Ca39 1 0.59584025 0.47817984 0.15650622 1.0 Ca Ca40 1 0.88233958 0.40415975 0.15650622 1.0 Ca Ca41 1 0.52182016 0.11766042 0.15650622 1.0 Ca Ca42 1 0.47007593 0.89370662 0.00308951 1.0 Ca Ca43 1 0.10629338 0.57636931 0.00308951 1.0 Ca Ca44 1 0.42363069 0.52992407 0.00308951 1.0 Ca Ca45 1 0.89370662 0.47007593 0.50308951 1.0 Ca Ca46 1 0.57636931 0.10629338 0.50308951 1.0 Ca Ca47 1 0.52992407 0.42363069 0.50308951 1.0 Ca Ca48 1 0.74130966 0.18626515 0.99185895 1.0 Ca Ca49 1 0.81373485 0.55504451 0.99185895 1.0 Ca Ca50 1 0.44495549 0.25869034 0.99185895 1.0 Ca Ca51 1 0.18626515 0.74130966 0.49185895 1.0 Ca Ca52 1 0.55504451 0.81373485 0.49185895 1.0 Ca Ca53 1 0.25869034 0.44495549 0.49185895 1.0 Re Re54 1 0.90162457 0.13043441 0.70950014 1.0 Re Re55 1 0.86956559 0.77119016 0.70950014 1.0 Re Re56 1 0.22880984 0.09837543 0.70950014 1.0 Re Re57 1 0.13043441 0.90162457 0.20950014 1.0 Re Re58 1 0.77119016 0.86956559 0.20950014 1.0 Re Re59 1 0.09837543 0.22880984 0.20950014 1.0 Re Re60 1 0.89206818 0.44502862 0.84064193 1.0 Re Re61 1 0.55497138 0.44703956 0.84064193 1.0 Re Re62 1 0.55296044 0.10793182 0.84064193 1.0 Re Re63 1 0.44502862 0.89206818 0.34064193 1.0 Re Re64 1 0.44703956 0.55497138 0.34064193 1.0 Re Re65 1 0.10793182 0.55296044 0.34064193 1.0 Re Re66 1 0.55842953 0.79246411 0.83194042 1.0 Re Re67 1 0.20753589 0.76596442 0.83194042 1.0 Re Re68 1 0.23403558 0.44157047 0.83194042 1.0 Re Re69 1 0.79246411 0.55842953 0.33194042 1.0 Re Re70 1 0.76596442 0.20753589 0.33194042 1.0 Re Re71 1 0.44157047 0.23403558 0.33194042 1.0 N N72 1 0.00152369 0.13695618 0.79662391 1.0 N N73 1 0.86304382 0.86456851 0.79662391 1.0 N N74 1 0.13543149 0.99847631 0.79662391 1.0 N N75 1 0.13695618 0.00152369 0.29662391 1.0 N N76 1 0.86456851 0.86304382 0.29662391 1.0 N N77 1 0.99847631 0.13543149 0.29662391 1.0 N N78 1 0.60920321 0.87812067 0.97359979 1.0 N N79 1 0.12187933 0.73108255 0.97359979 1.0 N N80 1 0.26891745 0.39079679 0.97359979 1.0 N N81 1 0.87812067 0.60920321 0.47359979 1.0 N N82 1 0.73108255 0.12187933 0.47359979 1.0 N N83 1 0.39079679 0.26891745 0.47359979 1.0 N N84 1 0.94006348 0.21308721 0.56039921 1.0 N N85 1 0.78691279 0.72697627 0.56039921 1.0 N N86 1 0.27302373 0.05993652 0.56039921 1.0 N N87 1 0.21308721 0.94006348 0.06039921 1.0 N N88 1 0.72697627 0.78691279 0.06039921 1.0 N N89 1 0.05993652 0.27302373 0.06039921 1.0 N N90 1 0.65686030 0.16445880 0.73168372 1.0 N N91 1 0.83554120 0.49240250 0.73168372 1.0 N N92 1 0.50759750 0.34313970 0.73168372 1.0 N N93 1 0.16445880 0.65686030 0.23168372 1.0 N N94 1 0.49240250 0.83554120 0.23168372 1.0 N N95 1 0.34313970 0.50759750 0.23168372 1.0 N N96 1 0.80328960 0.34072369 0.92568713 1.0 N N97 1 0.65927631 0.46256591 0.92568713 1.0 N N98 1 0.53743409 0.19671040 0.92568713 1.0 N N99 1 0.34072369 0.80328960 0.42568713 1.0 N N100 1 0.46256591 0.65927631 0.42568713 1.0 N N101 1 0.19671040 0.53743409 0.42568713 1.0 N N102 1 0.64900789 0.81378092 0.70199921 1.0 N N103 1 0.18621908 0.83522697 0.70199921 1.0 N N104 1 0.16477303 0.35099211 0.70199921 1.0 N N105 1 0.81378092 0.64900789 0.20199921 1.0 N N106 1 0.83522697 0.18621908 0.20199921 1.0 N N107 1 0.35099211 0.16477303 0.20199921 1.0 N N108 1 0.57875690 0.05078718 0.98724173 1.0 N N109 1 0.94921282 0.52796972 0.98724173 1.0 N N110 1 0.47203028 0.42124310 0.98724173 1.0 N N111 1 0.05078718 0.57875690 0.48724173 1.0 N N112 1 0.52796972 0.94921282 0.48724173 1.0 N N113 1 0.42124310 0.47203028 0.48724173 1.0 N N114 1 0.96239452 0.41653318 0.72351326 1.0 N N115 1 0.58346682 0.54586233 0.72351326 1.0 N N116 1 0.45413767 0.03760548 0.72351326 1.0 N N117 1 0.41653318 0.96239452 0.22351326 1.0 N N118 1 0.54586233 0.58346682 0.22351326 1.0 N N119 1 0.03760548 0.45413767 0.22351326 1.0 N N120 1 0.83675857 0.16036670 0.83757506 1.0 N N121 1 0.83963330 0.67639187 0.83757506 1.0 N N122 1 0.32360813 0.16324143 0.83757506 1.0 N N123 1 0.16036670 0.83675857 0.33757506 1.0 N N124 1 0.67639187 0.83963330 0.33757506 1.0 N N125 1 0.16324143 0.32360813 0.33757506 1.0 N N126 1 0.52040224 0.67824192 0.90775462 1.0 N N127 1 0.32175808 0.84216032 0.90775462 1.0 N N128 1 0.15783968 0.47959776 0.90775462 1.0 N N129 1 0.67824192 0.52040224 0.40775462 1.0 N N130 1 0.84216032 0.32175808 0.40775462 1.0 N N131 1 0.47959776 0.15783968 0.40775462 1.0 N N132 1 0.82062113 0.01412826 0.64144321 1.0 N N133 1 0.98587174 0.80649387 0.64144321 1.0 N N134 1 0.19350613 0.17937887 0.64144321 1.0 N N135 1 0.01412826 0.82062113 0.14144321 1.0 N N136 1 0.80649387 0.98587174 0.14144321 1.0 N N137 1 0.17937887 0.19350613 0.14144321 1.0 N N138 1 0.46417430 0.79794512 0.74748164 1.0 N N139 1 0.20205488 0.66623018 0.74748164 1.0 N N140 1 0.33376982 0.53582570 0.74748164 1.0 N N141 1 0.79794512 0.46417430 0.24748164 1.0 N N142 1 0.66623018 0.20205488 0.24748164 1.0 N N143 1 0.53582570 0.33376982 0.24748164 1.0