# generated using pymatgen data_FeH12C2(NCl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30296200 _cell_length_b 7.30296200 _cell_length_c 19.49308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeH12C2(NCl2)2 _chemical_formula_sum 'Fe4 H48 C8 N8 Cl16' _cell_volume 1039.62954636 _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 Fe Fe0 1 0.75000000 0.25000000 0.25000000 1.0 Fe Fe1 1 0.25000000 0.75000000 0.25000000 1.0 Fe Fe2 1 0.25000000 0.25000000 0.75000000 1.0 Fe Fe3 1 0.75000000 0.75000000 0.75000000 1.0 H H4 1 0.82000700 0.32000700 0.66822200 1.0 H H5 1 0.17999300 0.67999300 0.66822200 1.0 H H6 1 0.32000700 0.17999300 0.33177800 1.0 H H7 1 0.67999300 0.82000700 0.33177800 1.0 H H8 1 0.67999300 0.17999300 0.83177800 1.0 H H9 1 0.32000700 0.82000700 0.83177800 1.0 H H10 1 0.17999300 0.32000700 0.16822200 1.0 H H11 1 0.82000700 0.67999300 0.16822200 1.0 H H12 1 0.60194700 0.26321800 0.64940200 1.0 H H13 1 0.39805300 0.73678200 0.64940200 1.0 H H14 1 0.10194700 0.23678200 0.35059800 1.0 H H15 1 0.89805300 0.76321800 0.35059800 1.0 H H16 1 0.89805300 0.23678200 0.85059800 1.0 H H17 1 0.10194700 0.76321800 0.85059800 1.0 H H18 1 0.39805300 0.26321800 0.14940200 1.0 H H19 1 0.60194700 0.73678200 0.14940200 1.0 H H20 1 0.76321800 0.10194700 0.64940200 1.0 H H21 1 0.23678200 0.89805300 0.64940200 1.0 H H22 1 0.26321800 0.39805300 0.35059800 1.0 H H23 1 0.73678200 0.60194700 0.35059800 1.0 H H24 1 0.73678200 0.39805300 0.85059800 1.0 H H25 1 0.26321800 0.60194700 0.85059800 1.0 H H26 1 0.23678200 0.10194700 0.14940200 1.0 H H27 1 0.76321800 0.89805300 0.14940200 1.0 H H28 1 0.68437100 0.18437100 0.53196500 1.0 H H29 1 0.31562900 0.81562900 0.53196500 1.0 H H30 1 0.18437100 0.31562900 0.46803500 1.0 H H31 1 0.81562900 0.68437100 0.46803500 1.0 H H32 1 0.81562900 0.31562900 0.96803500 1.0 H H33 1 0.18437100 0.68437100 0.96803500 1.0 H H34 1 0.31562900 0.18437100 0.03196500 1.0 H H35 1 0.68437100 0.81562900 0.03196500 1.0 H H36 1 0.74158000 0.41665300 0.55208600 1.0 H H37 1 0.25842000 0.58334700 0.55208600 1.0 H H38 1 0.24158000 0.08334700 0.44791400 1.0 H H39 1 0.75842000 0.91665300 0.44791400 1.0 H H40 1 0.75842000 0.08334700 0.94791400 1.0 H H41 1 0.24158000 0.91665300 0.94791400 1.0 H H42 1 0.25842000 0.41665300 0.05208600 1.0 H H43 1 0.74158000 0.58334700 0.05208600 1.0 H H44 1 0.91665300 0.24158000 0.55208600 1.0 H H45 1 0.08334700 0.75842000 0.55208600 1.0 H H46 1 0.41665300 0.25842000 0.44791400 1.0 H H47 1 0.58334700 0.74158000 0.44791400 1.0 H H48 1 0.58334700 0.25842000 0.94791400 1.0 H H49 1 0.41665300 0.74158000 0.94791400 1.0 H H50 1 0.08334700 0.24158000 0.05208600 1.0 H H51 1 0.91665300 0.75842000 0.05208600 1.0 C C52 1 0.77278200 0.27278200 0.56325000 1.0 C C53 1 0.22721800 0.72721800 0.56325000 1.0 C C54 1 0.27278200 0.22721800 0.43675000 1.0 C C55 1 0.72721800 0.77278200 0.43675000 1.0 C C56 1 0.72721800 0.22721800 0.93675000 1.0 C C57 1 0.27278200 0.77278200 0.93675000 1.0 C C58 1 0.22721800 0.27278200 0.06325000 1.0 C C59 1 0.77278200 0.72721800 0.06325000 1.0 N N60 1 0.73781700 0.23781700 0.63703700 1.0 N N61 1 0.26218300 0.76218300 0.63703700 1.0 N N62 1 0.23781700 0.26218300 0.36296300 1.0 N N63 1 0.76218300 0.73781700 0.36296300 1.0 N N64 1 0.76218300 0.26218300 0.86296300 1.0 N N65 1 0.23781700 0.73781700 0.86296300 1.0 N N66 1 0.26218300 0.23781700 0.13703700 1.0 N N67 1 0.73781700 0.76218300 0.13703700 1.0 Cl Cl68 1 0.78229400 0.28229400 0.37135200 1.0 Cl Cl69 1 0.21770600 0.71770600 0.37135200 1.0 Cl Cl70 1 0.28229400 0.21770600 0.62864800 1.0 Cl Cl71 1 0.71770600 0.78229400 0.62864800 1.0 Cl Cl72 1 0.71770600 0.21770600 0.12864800 1.0 Cl Cl73 1 0.28229400 0.78229400 0.12864800 1.0 Cl Cl74 1 0.21770600 0.28229400 0.87135200 1.0 Cl Cl75 1 0.78229400 0.71770600 0.87135200 1.0 Cl Cl76 1 0.00000000 0.00000000 0.25000000 1.0 Cl Cl77 1 0.50000000 0.50000000 0.75000000 1.0 Cl Cl78 1 0.50000000 0.50000000 0.25000000 1.0 Cl Cl79 1 0.00000000 0.00000000 0.75000000 1.0 Cl Cl80 1 0.50000000 0.00000000 0.27121800 1.0 Cl Cl81 1 0.00000000 0.50000000 0.72878200 1.0 Cl Cl82 1 0.00000000 0.50000000 0.22878200 1.0 Cl Cl83 1 0.50000000 0.00000000 0.77121800 1.0