# generated using pymatgen data_BaZn3P4(H7O9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.76363855 _cell_length_b 11.76363855 _cell_length_c 15.37476025 _cell_angle_alpha 75.15382289 _cell_angle_beta 75.15382289 _cell_angle_gamma 26.23694615 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZn3P4(H7O9)2 _chemical_formula_sum 'Ba2 Zn6 P8 H28 O36' _cell_volume 907.44665463 _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 Ba Ba0 1 0.50965000 0.49035000 0.75000000 1.0 Ba Ba1 1 0.49035000 0.50965000 0.25000000 1.0 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1.0 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1.0 Zn Zn4 1 0.75169100 0.86607500 0.54216500 1.0 Zn Zn5 1 0.13392500 0.24830900 0.95783500 1.0 Zn Zn6 1 0.24830900 0.13392500 0.45783500 1.0 Zn Zn7 1 0.86607500 0.75169100 0.04216500 1.0 P P8 1 0.93251200 0.92365500 0.60167900 1.0 P P9 1 0.07634500 0.06748800 0.89832100 1.0 P P10 1 0.06748800 0.07634500 0.39832100 1.0 P P11 1 0.92365500 0.93251200 0.10167900 1.0 P P12 1 0.79771100 0.71518500 0.37279700 1.0 P P13 1 0.28481500 0.20228900 0.12720300 1.0 P P14 1 0.20228900 0.28481500 0.62720300 1.0 P P15 1 0.71518500 0.79771100 0.87279700 1.0 H H16 1 0.90090300 0.86505000 0.68431500 1.0 H H17 1 0.13495000 0.09909700 0.81568500 1.0 H H18 1 0.09909700 0.13495000 0.31568500 1.0 H H19 1 0.86505000 0.90090300 0.18431500 1.0 H H20 1 0.75842100 0.79536500 0.28009700 1.0 H H21 1 0.20463500 0.24157900 0.21990300 1.0 H H22 1 0.24157900 0.20463500 0.71990300 1.0 H H23 1 0.79536500 0.75842100 0.78009700 1.0 H H24 1 0.74257800 0.46604100 0.52649600 1.0 H H25 1 0.53395900 0.25742200 0.97350400 1.0 H H26 1 0.25742200 0.53395900 0.47350400 1.0 H H27 1 0.46604100 0.74257800 0.02649600 1.0 H H28 1 0.93722400 0.85775300 0.84259300 1.0 H H29 1 0.14224700 0.06277600 0.65740700 1.0 H H30 1 0.06277600 0.14224700 0.15740700 1.0 H H31 1 0.85775300 0.93722400 0.34259300 1.0 H H32 1 0.97996000 0.93786300 0.86801300 1.0 H H33 1 0.06213700 0.02004000 0.63198700 1.0 H H34 1 0.02004000 0.06213700 0.13198700 1.0 H H35 1 0.93786300 0.97996000 0.36801300 1.0 H H36 1 0.34557200 0.33017100 0.81377500 1.0 H H37 1 0.66982900 0.65442800 0.68622500 1.0 H H38 1 0.65442800 0.66982900 0.18622500 1.0 H H39 1 0.33017100 0.34557200 0.31377500 1.0 H H40 1 0.43932500 0.28820600 0.71164200 1.0 H H41 1 0.71179400 0.56067500 0.78835800 1.0 H H42 1 0.56067500 0.71179400 0.28835800 1.0 H H43 1 0.28820600 0.43932500 0.21164200 1.0 O O44 1 0.58954500 0.55703900 0.55718300 1.0 O O45 1 0.44296100 0.41045500 0.94281700 1.0 O O46 1 0.41045500 0.44296100 0.44281700 1.0 O O47 1 0.55703900 0.58954500 0.05718300 1.0 O O48 1 0.19882300 0.74258700 0.59819200 1.0 O O49 1 0.25741300 0.80117700 0.90180800 1.0 O O50 1 0.80117700 0.25741300 0.40180800 1.0 O O51 1 0.74258700 0.19882300 0.09819200 1.0 O O52 1 0.71681900 0.20606500 0.60437200 1.0 O O53 1 0.79393500 0.28318100 0.89562800 1.0 O O54 1 0.28318100 0.79393500 0.39562800 1.0 O O55 1 0.20606500 0.71681900 0.10437200 1.0 O O56 1 0.95761700 0.92449600 0.81646600 1.0 O O57 1 0.07550400 0.04238300 0.68353400 1.0 O O58 1 0.04238300 0.07550400 0.18353400 1.0 O O59 1 0.92449600 0.95761700 0.31646600 1.0 O O60 1 0.36204900 0.38425600 0.76240900 1.0 O O61 1 0.61574400 0.63795100 0.73759100 1.0 O O62 1 0.63795100 0.61574400 0.23759100 1.0 O O63 1 0.38425600 0.36204900 0.26240900 1.0 O O64 1 0.91462500 0.87660100 0.52533300 1.0 O O65 1 0.12339900 0.08537500 0.97466700 1.0 O O66 1 0.08537500 0.12339900 0.47466700 1.0 O O67 1 0.87660100 0.91462500 0.02533300 1.0 O O68 1 0.75721100 0.85691100 0.41457100 1.0 O O69 1 0.14308900 0.24278900 0.08542900 1.0 O O70 1 0.24278900 0.14308900 0.58542900 1.0 O O71 1 0.85691100 0.75721100 0.91457100 1.0 O O72 1 0.92341100 0.57997600 0.62211800 1.0 O O73 1 0.42002400 0.07658900 0.87788200 1.0 O O74 1 0.07658900 0.42002400 0.37788200 1.0 O O75 1 0.57997600 0.92341100 0.12211800 1.0 O O76 1 0.40312300 0.20448600 0.59025800 1.0 O O77 1 0.79551400 0.59687700 0.90974200 1.0 O O78 1 0.59687700 0.79551400 0.40974200 1.0 O O79 1 0.20448600 0.40312300 0.09025800 1.0