# generated using pymatgen data_Ca2Al4Si4H18O25 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.87706000 _cell_length_b 10.42864878 _cell_length_c 10.71937844 _cell_angle_alpha 91.24429947 _cell_angle_beta 90.23049588 _cell_angle_gamma 92.30497962 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Al4Si4H18O25 _chemical_formula_sum 'Ca4 Al8 Si8 H36 O50' _cell_volume 1102.97627286 _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 Ca Ca0 1 0.15283500 0.27251900 0.57076500 1.0 Ca Ca1 1 0.42643700 0.73872600 0.11553400 1.0 Ca Ca2 1 0.64247400 0.31274600 0.87602300 1.0 Ca Ca3 1 0.84913500 0.73123200 0.34976600 1.0 Al Al4 1 0.20055900 0.59625800 0.88098900 1.0 Al Al5 1 0.16443800 0.07895200 0.12766700 1.0 Al Al6 1 0.31573900 0.90535000 0.61776000 1.0 Al Al7 1 0.36463000 0.40224000 0.34650000 1.0 Al Al8 1 0.64808500 0.57034000 0.64265000 1.0 Al Al9 1 0.69179200 0.10575600 0.36686900 1.0 Al Al10 1 0.80699800 0.90882600 0.90393300 1.0 Al Al11 1 0.83985300 0.41892300 0.12648200 1.0 Si Si12 1 0.14360000 0.90559500 0.87846500 1.0 Si Si13 1 0.17048600 0.40089700 0.10899700 1.0 Si Si14 1 0.32236500 0.60196400 0.58043400 1.0 Si Si15 1 0.35057300 0.09362000 0.37618800 1.0 Si Si16 1 0.64229100 0.91276300 0.66222500 1.0 Si Si17 1 0.69661800 0.40977700 0.40374300 1.0 Si Si18 1 0.03186200 0.57450500 0.66678700 1.0 Si Si19 1 0.83705500 0.02321600 0.18492200 1.0 H H20 1 0.96447300 0.90950300 0.70711000 1.0 H H21 1 0.02834300 0.52948700 0.28597000 1.0 H H22 1 0.07947600 0.75666200 0.57412200 1.0 H H23 1 0.13195200 0.90862800 0.41915000 1.0 H H24 1 0.12909700 0.58360000 0.38703300 1.0 H H25 1 0.12422000 0.26219200 0.33531000 1.0 H H26 1 0.36665400 0.79211500 0.87056600 1.0 H H27 1 0.34243300 0.39050700 0.89555100 1.0 H H28 1 0.41593500 0.07304000 0.93848800 1.0 H H29 1 0.35543400 0.25472300 0.08678800 1.0 H H30 1 0.34700000 0.32705200 0.71254000 1.0 H H31 1 0.44778700 0.47661900 0.82343900 1.0 H H32 1 0.48288200 0.00333400 0.17159100 1.0 H H33 1 0.43521300 0.79467000 0.37011200 1.0 H H34 1 0.50708700 0.24108800 0.66050400 1.0 H H35 1 0.49204400 0.04813800 0.81489100 1.0 H H36 1 0.55899000 0.53467800 0.26422300 1.0 H H37 1 0.50242900 0.78316300 0.33675000 1.0 H H38 1 0.67081400 0.71040900 0.89445600 1.0 H H39 1 0.60151300 0.96174400 0.08096600 1.0 H H40 1 0.68257000 0.55779900 0.06513100 1.0 H H41 1 0.57753200 0.98735100 0.48637300 1.0 H H42 1 0.64782600 0.23711900 0.59257500 1.0 H H43 1 0.76733800 0.21768900 0.09235900 1.0 H H44 1 0.78796600 0.75960700 0.68651000 1.0 H H45 1 0.84771900 0.68789500 0.08175500 1.0 H H46 1 0.97381100 0.14006800 0.91224800 1.0 H H47 1 0.85750500 0.36918100 0.61159800 1.0 H H48 1 0.90332100 0.11297800 0.56957400 1.0 H H49 1 0.96477200 0.25540400 0.33586200 1.0 H H50 1 0.90708800 0.58700600 0.85463400 1.0 H H51 1 0.00483100 0.01643000 0.62190100 1.0 H H52 1 0.88865400 0.38298000 0.74914600 1.0 H H53 1 0.02851200 0.94917600 0.32114500 1.0 H H54 1 0.01357300 0.20182800 0.92338900 1.0 H H55 1 0.98571600 0.77392700 0.09662900 1.0 O O56 1 0.97986000 0.91516500 0.86580300 1.0 O O57 1 0.99742800 0.71703300 0.61254200 1.0 O O58 1 0.04277500 0.88299600 0.38465100 1.0 O O59 1 0.01730000 0.43595300 0.14327000 1.0 O O60 1 0.03865500 0.59645700 0.35317200 1.0 O O61 1 0.17993900 0.75829400 0.91661200 1.0 O O62 1 0.20628200 0.99653000 0.99066100 1.0 O O63 1 0.21054700 0.93932800 0.74360700 1.0 O O64 1 0.20489200 0.56439600 0.70263900 1.0 O O65 1 0.20401100 0.45469200 0.96729100 1.0 O O66 1 0.19746500 0.24547100 0.10310500 1.0 O O67 1 0.27716700 0.74784800 0.55344900 1.0 O O68 1 0.27760400 0.49526900 0.47314300 1.0 O O69 1 0.27621800 0.46225800 0.21541900 1.0 O O70 1 0.27613900 0.03971200 0.24917600 1.0 O O71 1 0.29084400 0.01793800 0.49964100 1.0 O O72 1 0.31129100 0.24603200 0.40347900 1.0 O O73 1 0.42128200 0.38462500 0.83652500 1.0 O O74 1 0.47217300 0.58919500 0.63324700 1.0 O O75 1 0.48136500 0.90673100 0.67742400 1.0 O O76 1 0.44843300 0.74390100 0.89091300 1.0 O O77 1 0.47661900 0.11476500 0.87774200 1.0 O O78 1 0.50271400 0.94816000 0.09937900 1.0 O O79 1 0.46084400 0.26796300 0.08282500 1.0 O O80 1 0.51310100 0.07387500 0.36265800 1.0 O O81 1 0.53569700 0.44218900 0.38349900 1.0 O O82 1 0.55380800 0.58579900 0.18552500 1.0 O O83 1 0.60070600 0.21812800 0.67352400 1.0 O O84 1 0.62928100 0.71001700 0.21466900 1.0 O O85 1 0.70271700 0.75844100 0.63755200 1.0 O O86 1 0.66898600 0.98813100 0.52750400 1.0 O O87 1 0.72789900 0.97948300 0.77426900 1.0 O O88 1 0.70398200 0.48629200 0.76596400 1.0 O O89 1 0.74442300 0.52021900 0.51084300 1.0 O O90 1 0.71605600 0.26026900 0.45405700 1.0 O O91 1 0.76256400 0.74684100 0.88999400 1.0 O O92 1 0.77223800 0.53757000 0.03349400 1.0 O O93 1 0.78489900 0.44221200 0.28141800 1.0 O O94 1 0.77711200 0.94912700 0.30983700 1.0 O O95 1 0.77099400 0.97946100 0.04941000 1.0 O O96 1 0.79054700 0.28432900 0.03010500 1.0 O O97 1 0.49881900 0.30603300 0.20027700 1.0 O O98 1 0.90687400 0.74193900 0.14122400 1.0 O O99 1 0.38618900 0.61699000 0.92231500 1.0 O O100 1 0.77452600 0.16205000 0.22849200 1.0 O O101 1 0.92683700 0.34452000 0.67256400 1.0 O O102 1 0.99909200 0.57006500 0.82108600 1.0 O O103 1 0.99993100 0.09927800 0.57661000 1.0 O O104 1 0.04496700 0.28804100 0.38269600 1.0 O O105 1 0.00207400 0.03439100 0.18241400 1.0