# generated using pymatgen data_Ba10Ca5Cu10Hg5O31 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62503600 _cell_length_b 8.62686707 _cell_length_c 13.41503570 _cell_angle_alpha 97.36160204 _cell_angle_beta 104.86798402 _cell_angle_gamma 90.00714631 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba10Ca5Cu10Hg5O31 _chemical_formula_sum 'Ba10 Ca5 Cu10 Hg5 O31' _cell_volume 956.23439062 _cell_formula_units_Z 1 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 0.41628600 0.45819100 0.79089400 1.0 Ba Ba1 1 0.60983900 0.05614400 0.77856900 1.0 Ba Ba2 1 0.01179100 0.25730400 0.77849100 1.0 Ba Ba3 1 0.21300300 0.85536100 0.77849000 1.0 Ba Ba4 1 0.81107500 0.65404200 0.77842100 1.0 Ba Ba5 1 0.18892500 0.34595800 0.22157900 1.0 Ba Ba6 1 0.39016100 0.94385600 0.22143100 1.0 Ba Ba7 1 0.78699700 0.14463900 0.22151000 1.0 Ba Ba8 1 0.98820900 0.74269600 0.22150900 1.0 Ba Ba9 1 0.58371400 0.54180900 0.20910600 1.0 Ca Ca10 1 0.30034000 0.40051000 0.50155200 1.0 Ca Ca11 1 0.50000000 0.00000000 0.50000000 1.0 Ca Ca12 1 0.89965900 0.19990600 0.50001600 1.0 Ca Ca13 1 0.10034100 0.80009400 0.49998400 1.0 Ca Ca14 1 0.69966000 0.59949000 0.49844800 1.0 Cu Cu15 1 0.44858700 0.72306200 0.62145900 1.0 Cu Cu16 1 0.64760900 0.32457200 0.62137000 1.0 Cu Cu17 1 0.04949600 0.52412000 0.62129600 1.0 Cu Cu18 1 0.24880700 0.12549900 0.62147000 1.0 Cu Cu19 1 0.84826000 0.92417700 0.62069400 1.0 Cu Cu20 1 0.35239100 0.67542800 0.37863000 1.0 Cu Cu21 1 0.55141300 0.27693800 0.37854100 1.0 Cu Cu22 1 0.95050400 0.47588000 0.37870400 1.0 Cu Cu23 1 0.15174000 0.07582300 0.37930600 1.0 Cu Cu24 1 0.75119300 0.87450100 0.37853000 1.0 Hg Hg25 1 0.21001000 0.59680000 0.00002400 1.0 Hg Hg26 1 0.40317600 0.21001700 0.00002600 1.0 Hg Hg27 1 0.78999000 0.40320000 0.99997600 1.0 Hg Hg28 1 0.00000000 0.00000000 0.00000000 1.0 Hg Hg29 1 0.59682400 0.78998300 0.99997400 1.0 O O30 1 0.53901800 0.77373100 0.84174900 1.0 O O31 1 0.74207500 0.36620800 0.84175200 1.0 O O32 1 0.13134400 0.57064000 0.84176800 1.0 O O33 1 0.33451300 0.16305000 0.84177000 1.0 O O34 1 0.93785800 0.96898500 0.84454300 1.0 O O35 1 0.25792500 0.63379200 0.15824800 1.0 O O36 1 0.46098200 0.22626900 0.15825100 1.0 O O37 1 0.86865600 0.42936000 0.15823200 1.0 O O38 1 0.06214200 0.03101500 0.15545700 1.0 O O39 1 0.66548700 0.83695000 0.15823000 1.0 O O40 1 0.24792800 0.62610900 0.62152300 1.0 O O41 1 0.44964400 0.22297400 0.62146500 1.0 O O42 1 0.84900200 0.42421400 0.62221000 1.0 O O43 1 0.04884800 0.02418800 0.62238900 1.0 O O44 1 0.64876800 0.82480700 0.62244800 1.0 O O45 1 0.54996900 0.52538300 0.62145100 1.0 O O46 1 0.74922000 0.12454300 0.62235300 1.0 O O47 1 0.14697500 0.32333800 0.62148200 1.0 O O48 1 0.34885500 0.92411900 0.62202300 1.0 O O49 1 0.94863100 0.72476900 0.62231800 1.0 O O50 1 0.15099800 0.57578600 0.37779000 1.0 O O51 1 0.35123200 0.17519300 0.37755200 1.0 O O52 1 0.75207200 0.37389100 0.37847700 1.0 O O53 1 0.95115200 0.97581200 0.37761100 1.0 O O54 1 0.55035600 0.77702600 0.37853500 1.0 O O55 1 0.45003100 0.47461700 0.37854900 1.0 O O56 1 0.65114500 0.07588100 0.37797700 1.0 O O57 1 0.05136900 0.27523100 0.37768200 1.0 O O58 1 0.25078000 0.87545700 0.37764700 1.0 O O59 1 0.85302500 0.67666200 0.37851800 1.0 O O60 1 0.50000000 0.50000000 0.00000000 1.0