data_global _chemical_name_mineral 'Melilite' loop_ _publ_author_name 'Armbruster T' 'Rothlisberger F' 'Seifert F' _journal_name_full 'American Mineralogist' _journal_volume 75 _journal_year 1990 _journal_page_first 847 _journal_page_last 858 _publ_section_title ; Layer topology, stacking variation and site distortion in melilite-related compounds in the system CaO-ZnO-GeO2-SiO2 low-temperature polymorph Ca2ZnGe2O7 ; _database_code_amcsd 0001315 _chemical_formula_sum 'Zn Ge2 Ca2.087 O7' _cell_length_a 8.020 _cell_length_b 7.995 _cell_length_c 15.506 _cell_angle_alpha 90 _cell_angle_beta 89.47 _cell_angle_gamma 90 _cell_volume 994.201 _exptl_crystal_density_diffrn 4.071 _symmetry_space_group_name_H-M 'P 1 21 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x,1/2+y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy ZnA1 0.73850 0.93540 0.15430 1.00000 ZnA2 0.25530 0.42370 0.16460 1.00000 GeA3 0.39280 0.78370 0.14640 1.00000 GeA4 0.61200 0.28400 0.19130 1.00000 GeA5 0.88690 0.57880 0.18360 1.00000 GeA6 0.10280 0.06430 0.15080 1.00000 ZnB1 0.26680 0.76440 0.50850 1.00000 GeB2 0.38750 0.40770 0.47210 1.00000 GeB3 0.89300 0.61830 0.51690 1.00000 Caa1 0.41680 0.09960 0.00040 1.00000 Caa2 0.08140 0.76460 -0.00520 1.00000 Cab1 0.40420 0.06840 0.33080 1.00000 Cab2 0.60110 0.63160 0.33730 1.00000 Cab3 -0.00200 0.34600 0.32970 0.61000 Cab4a 0.12500 0.75700 0.32540 0.37000 Cab4b 0.17200 0.69600 0.33100 0.41000 Cab5a 0.86600 0.93600 0.34370 0.52000 Cab5b 0.83400 0.01000 0.33200 0.35000 OA1 0.56200 0.85800 0.08480 1.00000 OA2 0.10400 0.06100 0.26120 1.00000 OA3 0.07700 0.54100 0.22970 1.00000 OA4 0.24100 0.92000 0.10340 1.00000 OA5 0.35300 0.60200 0.09600 1.00000 OA6 0.40100 0.79700 0.25780 1.00000 OA7 0.42000 0.32900 0.23930 1.00000 OA8 0.16800 0.24700 0.09800 1.00000 OA9 0.81100 0.76200 0.23430 1.00000 OA10 0.74800 0.43800 0.23380 1.00000 OA11 0.67000 0.10000 0.24350 1.00000 OA12 0.62400 0.28100 0.08020 1.00000 OA13 0.88100 0.58100 0.07190 1.00000 OA14 0.93100 0.01200 0.09060 1.00000 OB1 0.11300 0.13600 0.59340 1.00000 OB2 0.60100 0.90800 0.41570 1.00000 OB3 0.18300 0.94000 0.43160 1.00000 OB4 0.34400 0.60200 0.42300 1.00000 OB5 0.23500 0.27400 0.43150 1.00000 OB6 0.91600 0.16200 0.43450 1.00000 OB7 0.56700 0.35200 0.41740 1.00000 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 ZnA1 0.01470 0.01530 0.01230 -0.00050 0.00180 0.00200 ZnA2 0.02120 0.01530 0.01220 0.00010 0.00230 -0.00070 GeA3 0.01450 0.00970 0.00810 0.00010 0.00190 -0.00190 GeA4 0.01970 0.02230 0.01030 -0.00160 0.00470 -0.00210 GeA5 0.02050 0.01500 0.00520 0.00170 0.00110 -0.00130 GeA6 0.01190 0.01410 0.00710 0.00010 -0.00030 0.00050 ZnB1 0.01530 0.01450 0.01210 -0.00050 0.00240 0.00220 GeB2 0.01780 0.01290 0.00880 0.00120 0.00340 0.00030 GeB3 0.01280 0.01460 0.00520 -0.00050 -0.00080 -0.00020 Caa1 0.04100 0.05500 0.01200 -0.03100 0.00000 0.00900 Caa2 0.04700 0.05800 0.01300 -0.03700 0.00200 -0.00600 Cab1 0.03100 0.02600 0.01200 0.01200 0.01200 0.00700 Cab2 0.02600 0.03400 0.01500 0.01700 0.01000 0.01300 Cab3 0.09100 0.08700 0.04700 0.03900 0.02300 0.04300 Cab4a 0.02700 0.02200 0.00600 -0.01500 0.00800 -0.00200 Cab4b 0.06000 0.18000 0.04100 -0.01000 -0.00700 -0.03000 Cab5a 0.03500 0.02700 0.00900 -0.00300 0.00500 -0.00400 Cab5b 0.11000 0.17000 0.03000 -0.05000 0.01000 -0.02000 OA1 0.03000 0.09000 0.00900 -0.03300 0.00400 -0.00600 OA2 0.02900 0.04900 0.00100 0.00800 0.00000 -0.00200 OA3 0.02700 0.05400 0.00900 0.02100 0.00200 -0.00500 OA4 0.09000 0.08000 0.01510 0.07000 -0.00400 -0.01200 OA5 0.13000 0.01800 0.02900 -0.03400 0.04000 -0.01200 OA6 0.02800 0.01700 0.01100 0.00600 -0.00100 0.00200 OA7 0.03000 0.18000 0.02600 0.05000 0.01200 0.04000 OA8 0.14000 0.02300 0.02300 -0.04000 -0.02100 0.01200 OA9 0.06200 0.03300 0.01000 0.02800 0.00300 0.00400 OA10 0.05900 0.04900 0.01510 -0.03800 0.00700 -0.00500 OA11 0.11000 0.02500 0.01900 0.00800 0.03200 -0.00400 OA12 0.05300 0.08000 0.00800 -0.03600 0.00800 -0.01200 OA13 0.04300 0.03700 0.01500 -0.01300 0.00700 0.00000 OA14 0.03000 0.14000 0.02400 -0.04500 -0.00700 0.02400 OB1 0.02400 0.02900 0.01500 -0.00200 -0.00200 -0.00100 OB2 0.02300 0.03000 0.00900 0.00500 0.00800 -0.00300 OB3 0.07200 0.02500 0.00800 0.02500 0.00900 0.00400 OB4 0.09000 0.01900 0.02500 0.01700 0.02900 0.00900 OB5 0.07000 0.07000 0.01500 -0.05000 0.00100 0.00200 OB6 0.02000 0.05300 0.00900 0.01100 -0.00200 -0.01500 OB7 0.03000 0.13000 0.01100 0.04300 0.00400 0.01200