# generated using pymatgen data_Ba6Ca12Cu15Hg3O37 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61054474 _cell_length_b 8.61054474 _cell_length_c 23.10449386 _cell_angle_alpha 77.08508264 _cell_angle_beta 77.08508264 _cell_angle_gamma 36.95930614 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Ca12Cu15Hg3O37 _chemical_formula_sum 'Ba6 Ca12 Cu15 Hg3 O37' _cell_volume 1000.93164104 _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 0.53931400 0.53931400 0.88199500 1.0 Ba Ba1 1 0.87539900 0.87539900 0.87531200 1.0 Ba Ba2 1 0.20773500 0.20773500 0.87534500 1.0 Ba Ba3 1 0.79226500 0.79226500 0.12465500 1.0 Ba Ba4 1 0.12460100 0.12460100 0.12468800 1.0 Ba Ba5 1 0.46068600 0.46068600 0.11800500 1.0 Ca Ca6 1 0.59374000 0.59374000 0.71847000 1.0 Ca Ca7 1 0.92767800 0.92767800 0.71703600 1.0 Ca Ca8 1 0.26104500 0.26104500 0.71709900 1.0 Ca Ca9 1 0.73895500 0.73895500 0.28290100 1.0 Ca Ca10 1 0.07232200 0.07232200 0.28296400 1.0 Ca Ca11 1 0.40626000 0.40626000 0.28153000 1.0 Ca Ca12 1 0.64233800 0.64233800 0.57258700 1.0 Ca Ca13 1 0.97588000 0.97588000 0.57239200 1.0 Ca Ca14 1 0.30933600 0.30933600 0.57235300 1.0 Ca Ca15 1 0.69066400 0.69066400 0.42764700 1.0 Ca Ca16 1 0.02412000 0.02412000 0.42760800 1.0 Ca Ca17 1 0.35766200 0.35766200 0.42741300 1.0 Cu Cu18 1 0.78521100 0.78521100 0.64432200 1.0 Cu Cu19 1 0.11850700 0.11850700 0.64432500 1.0 Cu Cu20 1 0.45194500 0.45194500 0.64434100 1.0 Cu Cu21 1 0.88149300 0.88149300 0.35567500 1.0 Cu Cu22 1 0.21478900 0.21478900 0.35567800 1.0 Cu Cu23 1 0.54805500 0.54805500 0.35565900 1.0 Cu Cu24 1 0.73796600 0.73796600 0.78482100 1.0 Cu Cu25 1 0.07145400 0.07145400 0.78549400 1.0 Cu Cu26 1 0.40550700 0.40550700 0.78482600 1.0 Cu Cu27 1 0.92854600 0.92854600 0.21450600 1.0 Cu Cu28 1 0.26203400 0.26203400 0.21517900 1.0 Cu Cu29 1 0.59449300 0.59449300 0.21517400 1.0 Cu Cu30 1 0.83332500 0.83332500 0.49998800 1.0 Cu Cu31 1 0.16667500 0.16667500 0.50001200 1.0 Cu Cu32 1 0.50000000 0.50000000 0.50000000 1.0 Hg Hg33 1 0.00000000 0.00000000 0.00000000 1.0 Hg Hg34 1 0.33819300 0.33819300 0.00000400 1.0 Hg Hg35 1 0.66180700 0.66180700 0.99999600 1.0 O O36 1 0.70069700 0.70069700 0.90915100 1.0 O O37 1 0.03053600 0.03053600 0.90839500 1.0 O O38 1 0.35987100 0.35987100 0.90914000 1.0 O O39 1 0.96946400 0.96946400 0.09160500 1.0 O O40 1 0.29930300 0.29930300 0.09084900 1.0 O O41 1 0.64012900 0.64012900 0.09086000 1.0 O O42 1 0.45206900 0.95279900 0.64252700 1.0 O O43 1 0.78672500 0.28515400 0.64252600 1.0 O O44 1 0.11864400 0.61950400 0.64257500 1.0 O O45 1 0.95279900 0.45206900 0.64252700 1.0 O O46 1 0.28515400 0.78672500 0.64252600 1.0 O O47 1 0.61950400 0.11864400 0.64257500 1.0 O O48 1 0.54793100 0.04720100 0.35747300 1.0 O O49 1 0.88135600 0.38049600 0.35742500 1.0 O O50 1 0.21327500 0.71484600 0.35747400 1.0 O O51 1 0.04720100 0.54793100 0.35747300 1.0 O O52 1 0.38049600 0.88135600 0.35742500 1.0 O O53 1 0.71484600 0.21327500 0.35747400 1.0 O O54 1 0.50000000 0.00000000 0.50000000 1.0 O O55 1 0.83335800 0.33336200 0.49998900 1.0 O O56 1 0.16664200 0.66663800 0.50001100 1.0 O O57 1 0.00000000 0.50000000 0.50000000 1.0 O O58 1 0.33336200 0.83335800 0.49998900 1.0 O O59 1 0.66663800 0.16664200 0.50001100 1.0 O O60 1 0.40491000 0.90773400 0.78317800 1.0 O O61 1 0.73992600 0.23667200 0.78317700 1.0 O O62 1 0.07180800 0.57219700 0.78378800 1.0 O O63 1 0.90773400 0.40491000 0.78317800 1.0 O O64 1 0.23667200 0.73992600 0.78317700 1.0 O O65 1 0.57219700 0.07180800 0.78378800 1.0 O O66 1 0.59509000 0.09226600 0.21682200 1.0 O O67 1 0.92819200 0.42780300 0.21621200 1.0 O O68 1 0.26007400 0.76332800 0.21682300 1.0 O O69 1 0.09226600 0.59509000 0.21682200 1.0 O O70 1 0.42780300 0.92819200 0.21621200 1.0 O O71 1 0.76332800 0.26007400 0.21682300 1.0 O O72 1 0.50000000 0.50000000 0.00000000 1.0