data_global _chemical_name_mineral 'Margarite' loop_ _publ_author_name 'Joswig W' 'Takeuchi Y' 'Fuess H' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 165 _journal_year 1983 _journal_page_first 295 _journal_page_last 303 _publ_section_title ; Neutron-diffraction study on the orientation of hydroxyl groups in margarite ; _database_code_amcsd 0019603 _chemical_compound_source 'Greiner, Zillertal, Autria' _chemical_formula_sum 'Ca.725 Na.21 Li.105 Mg.105 Al4 Si2 O12 H1.98' _cell_length_a 5.108 _cell_length_b 8.844 _cell_length_c 19.156 _cell_angle_alpha 90 _cell_angle_beta 95.48 _cell_angle_gamma 90 _cell_volume 861.420 _exptl_crystal_density_diffrn 3.048 _symmetry_space_group_name_H-M 'C 1 c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca 0.00000 0.09290 0.25000 0.72500 Na 0.00000 0.09290 0.25000 0.21000 LiM1 0.25800 0.24200 0.50100 0.10500 MgM1 0.25800 0.24200 0.50100 0.10500 AlM2 0.74800 0.91690 0.99980 1.00000 AlM3 0.25220 0.08510 0.00030 1.00000 AlT11 0.46360 0.92790 0.14250 1.00000 SiT12 0.53500 0.07470 0.85530 1.00000 SiT21 0.45460 0.25650 0.14486 1.00000 AlT22 0.54680 0.74380 0.85790 1.00000 O11 0.96110 0.44550 0.05259 1.00000 O12 0.04510 0.56180 0.94059 1.00000 O21 0.39530 0.25450 0.06003 1.00000 O22 0.62000 0.74970 0.94772 1.00000 O31 0.36360 0.09780 0.17757 1.00000 O32 0.63760 0.91810 0.82274 1.00000 O41 0.26740 0.77860 0.16830 1.00000 O42 0.71220 0.21560 0.83231 1.00000 O51 0.28820 0.39060 0.17847 1.00000 O52 0.73520 0.60360 0.82142 1.00000 O61 0.45470 0.56700 0.05169 1.00000 O62 0.54890 0.43610 0.94891 1.00000 H11 0.36630 0.65500 0.06200 0.77000 H12 0.63250 0.34520 0.93960 0.79000 H21 0.43900 0.59100 0.09800 0.21000 H22 0.56100 0.39900 0.90500 0.21000 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 Ca 0.00900 0.01120 0.01120 -0.00050 0.00210 0.00120 Na 0.00900 0.01120 0.01120 -0.00050 0.00210 0.00120 LiM1 0.02300 0.02300 0.02100 0.00500 0.00500 0.00100 MgM1 0.02300 0.02300 0.02100 0.00500 0.00500 0.00100 AlM2 0.00250 0.00470 0.00580 0.00010 0.00070 0.00000 AlM3 0.00520 0.00420 0.00540 0.00180 0.00030 -0.00090 AlT11 0.00760 0.00480 0.00530 0.00010 0.00170 -0.00050 SiT12 0.00230 0.00440 0.00620 -0.00030 0.00020 0.00040 SiT21 0.00640 0.00610 0.00570 -0.00020 0.00030 -0.00010 AlT22 0.00380 0.00290 0.00610 0.00090 0.00050 -0.00040 O11 0.00650 0.00670 0.00690 -0.00040 0.00260 0.00060 O12 0.00510 0.00720 0.00610 0.00190 0.00140 0.00200 O21 0.00860 0.00550 0.00590 0.00010 -0.00230 -0.00060 O22 0.00790 0.00410 0.00670 -0.00120 0.00060 -0.00030 O31 0.00820 0.00500 0.00840 0.00090 0.00380 0.00010 O32 0.00940 0.00500 0.00890 0.00030 0.00320 0.00030 O41 0.00550 0.00760 0.00950 0.00090 0.00010 -0.00180 O42 0.00530 0.00700 0.01090 0.00290 0.00070 -0.00140 O51 0.00530 0.00900 0.00810 -0.00180 -0.00050 0.00270 O52 0.00590 0.00850 0.00800 -0.00130 0.00000 0.00190 O61 0.00650 0.00900 0.00690 -0.00270 0.00140 -0.00160 O62 0.00730 0.00870 0.01000 -0.00220 0.00290 -0.00330 H11 0.01600 0.02200 0.06100 -0.01800 0.00900 0.00400 H12 0.03300 0.01800 0.05600 -0.01100 0.02000 0.00200 H21 0.02500 0.05300 0.03000 -0.01800 0.01600 -0.00100 H22 0.05100 0.04400 0.02200 -0.02500 0.01900 -0.03500