# CIF generated by HEAS from Alexandria entry agm005239787 data_agm005239787 _cell_length_a 7.98453 _cell_length_b 7.98453 _cell_length_c 22.88056 _cell_angle_alpha 82.15787 _cell_angle_beta 82.15787 _cell_angle_gamma 58.88156 _cell_volume 1233.36874 _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba1 Ba 0.97486 0.70338 0.73230 1.00000 Ba2 Ba 0.02514 0.29662 0.26770 1.00000 Ba3 Ba 0.29662 0.02514 0.76770 1.00000 Ba4 Ba 0.70338 0.97486 0.23230 1.00000 H1 H 0.23047 0.67031 0.85695 1.00000 H2 H 0.76953 0.32969 0.14305 1.00000 H3 H 0.32969 0.76953 0.64305 1.00000 H4 H 0.67031 0.23047 0.35695 1.00000 H5 H 0.63197 0.55910 0.72193 1.00000 H6 H 0.36803 0.44090 0.27807 1.00000 H7 H 0.44090 0.36803 0.77807 1.00000 H8 H 0.55910 0.63197 0.22193 1.00000 H9 H 0.47320 0.37671 0.70943 1.00000 H10 H 0.52680 0.62329 0.29057 1.00000 H11 H 0.62329 0.52680 0.79057 1.00000 H12 H 0.37671 0.47320 0.20943 1.00000 H13 H 0.84338 0.19313 0.71587 1.00000 H14 H 0.15662 0.80687 0.28413 1.00000 H15 H 0.80687 0.15662 0.78413 1.00000 H16 H 0.19313 0.84338 0.21587 1.00000 H17 H 0.21996 0.28882 0.65109 1.00000 H18 H 0.78004 0.71118 0.34891 1.00000 H19 H 0.71118 0.78004 0.84891 1.00000 H20 H 0.28882 0.21996 0.15109 1.00000 H21 H 0.99469 0.34441 0.66331 1.00000 H22 H 0.00531 0.65559 0.33669 1.00000 H23 H 0.65559 0.00531 0.83669 1.00000 H24 H 0.34441 0.99469 0.16331 1.00000 H25 H 0.02312 0.86384 0.86039 1.00000 H26 H 0.97688 0.13616 0.13961 1.00000 H27 H 0.13616 0.97688 0.63961 1.00000 H28 H 0.86384 0.02312 0.36039 1.00000 C1 C 0.06856 0.25727 0.91920 1.00000 C2 C 0.93144 0.74273 0.08080 1.00000 C3 C 0.74273 0.93144 0.58080 1.00000 C4 C 0.25727 0.06856 0.41920 1.00000 C5 C 0.08312 0.15260 0.51510 1.00000 C6 C 0.91688 0.84740 0.48490 1.00000 C7 C 0.84740 0.91688 0.98490 1.00000 C8 C 0.15260 0.08312 0.01510 1.00000 C9 C 0.66794 0.46796 0.61209 1.00000 C10 C 0.33206 0.53204 0.38791 1.00000 C11 C 0.53204 0.33206 0.88791 1.00000 C12 C 0.46796 0.66794 0.11209 1.00000 C13 C 0.81569 0.36313 0.56278 1.00000 C14 C 0.18431 0.63687 0.43722 1.00000 C15 C 0.63687 0.18431 0.93722 1.00000 C16 C 0.36313 0.81569 0.06278 1.00000 C17 C 0.98578 0.27630 0.46598 1.00000 C18 C 0.01422 0.72370 0.53402 1.00000 C19 C 0.72370 0.01422 0.03402 1.00000 C20 C 0.27630 0.98578 0.96598 1.00000 C21 C 0.97069 0.41625 0.87130 1.00000 C22 C 0.02931 0.58375 0.12870 1.00000 C23 C 0.58375 0.02931 0.62870 1.00000 C24 C 0.41625 0.97069 0.37130 1.00000 S1 S 0.46463 0.76083 0.99066 1.00000 S2 S 0.53537 0.23917 0.00934 1.00000 S3 S 0.23917 0.53537 0.50934 1.00000 S4 S 0.76083 0.46463 0.49066 1.00000 S5 S 0.96699 0.31004 0.99128 1.00000 S6 S 0.03301 0.68996 0.00872 1.00000 S7 S 0.68996 0.03301 0.50872 1.00000 S8 S 0.31004 0.96699 0.49128 1.00000 N1 N 0.08364 0.22825 0.41178 1.00000 N2 N 0.91636 0.77175 0.58822 1.00000 N3 N 0.77175 0.91636 0.08822 1.00000 N4 N 0.22825 0.08364 0.91178 1.00000 N5 N 0.98811 0.20039 0.56943 1.00000 N6 N 0.01189 0.79961 0.43057 1.00000 N7 N 0.79961 0.01189 0.93057 1.00000 N8 N 0.20039 0.98811 0.06943 1.00000 O1 O 0.13411 0.78661 0.83216 1.00000 O2 O 0.86589 0.21339 0.16784 1.00000 O3 O 0.21339 0.86589 0.66784 1.00000 O4 O 0.78661 0.13411 0.33216 1.00000 O5 O 0.90207 0.09793 0.75000 1.00000 O6 O 0.09793 0.90207 0.25000 1.00000 O7 O 0.71474 0.39877 0.66534 1.00000 O8 O 0.28526 0.60123 0.33466 1.00000 O9 O 0.60123 0.28526 0.83466 1.00000 O10 O 0.39877 0.71474 0.16534 1.00000 O11 O 0.38193 0.48973 0.90263 1.00000 O12 O 0.61807 0.51027 0.09737 1.00000 O13 O 0.51027 0.61807 0.59737 1.00000 O14 O 0.48973 0.38193 0.40263 1.00000 O15 O 0.82212 0.57231 0.88919 1.00000 O16 O 0.17788 0.42769 0.11081 1.00000 O17 O 0.42769 0.17788 0.61081 1.00000 O18 O 0.57231 0.82212 0.38919 1.00000 O19 O 0.37510 0.38686 0.74180 1.00000 O20 O 0.62490 0.61314 0.25820 1.00000 O21 O 0.61314 0.62490 0.75820 1.00000 O22 O 0.38686 0.37510 0.24180 1.00000 O23 O 0.10091 0.34423 0.68044 1.00000 O24 O 0.89909 0.65577 0.31956 1.00000 O25 O 0.65577 0.89909 0.81956 1.00000 O26 O 0.34423 0.10091 0.18044 1.00000 O27 O 0.04462 0.38299 0.81833 1.00000 O28 O 0.95538 0.61701 0.18167 1.00000 O29 O 0.61701 0.95538 0.68167 1.00000 O30 O 0.38299 0.04462 0.31833 1.00000