data_global _chemical_name_mineral 'Cerite-(CeCa)' loop_ _publ_author_name 'Moore P B' 'Shen J' _journal_name_full 'American Mineralogist' _journal_volume 68 _journal_year 1983 _journal_page_first 996 _journal_page_last 1003 _publ_section_title ; Cerite, RE9(Fe3+,Mg)(SiO4)6(SiO3OH)(OH)3: Its crystal structure and relation to whitlockite Note: Thermal parameters have been changed to match symmetry constraints, It is likely that the structure was refined wrong to begin with. ; _database_code_amcsd 0000921 _chemical_formula_sum 'Ce8.127 Si6.862 Mg Ca.169 O30.899 H3.899' _cell_length_a 10.779 _cell_length_b 10.779 _cell_length_c 38.061 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3829.727 _exptl_crystal_density_diffrn 4.841 _symmetry_space_group_name_H-M 'R 3 c' loop_ _space_group_symop_operation_xyz 'x,y,z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' 'x,x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' '-y,-x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' '-x+y,y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' '-y,x-y,z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' '-x+y,-x,z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce1 0.25520 0.13180 0.06830 0.94000 Ce2 0.14350 0.26210 0.43290 0.89000 Ce3 0.25920 0.13570 0.17620 0.87900 Si1 0.31640 0.14710 0.36410 1.00000 Si2 0.14990 0.32550 0.13760 1.00000 Sic 0.00000 0.00000 0.25240 0.86200 Mg 0.00000 0.00000 0.00000 1.00000 Cax 0.00000 0.00000 0.34440 0.16900 O1 0.26530 0.09070 0.32320 1.00000 O2 0.27640 0.00340 0.38710 1.00000 O3 0.25780 0.24780 0.37960 1.00000 O4 0.08570 0.17850 0.03340 1.00000 O5 0.24150 0.26450 0.11770 1.00000 O6 -0.01400 0.26400 0.12360 1.00000 O7 0.16820 0.07430 0.46550 1.00000 O8 0.13960 0.28240 0.17880 1.00000 O9 0.16020 0.03920 0.23980 1.00000 O-H1 0.00000 0.00000 0.29670 0.86600 O-H1a 0.00000 0.00000 0.06380 0.09700 O-H1 0.00000 0.00000 0.09000 1.00000 O-H3 0.00000 0.00000 0.16330 0.93600 O-H2 0.00000 0.00000 0.40900 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 Ce1 0.01200 0.01100 0.00980 -0.00020 0.00170 0.00720 Ce2 0.01110 0.02940 0.01580 0.01270 0.00520 0.01250 Ce3 0.01600 0.01460 0.01120 -0.00410 -0.00370 0.01070 Si1 0.00830 0.01250 0.01280 0.00010 0.00040 0.00710 Si2 0.00930 0.01200 0.01150 0.00010 -0.00050 0.00030 Sic 0.01330 0.01330 0.00610 0.00665 0.00000 0.00000 Mg 0.01380 0.01380 0.01080 0.00690 0.00000 0.00000 Cax 0.02510 0.02510 0.03290 0.01255 0.00000 0.00000 O1 0.03250 0.04930 0.02470 -0.01580 -0.01270 0.02540 O2 0.00910 0.01170 0.01840 -0.00110 0.00130 0.00380 O3 0.02390 0.02280 0.02200 0.00170 0.00450 0.02270 O4 0.01210 0.01000 0.02440 -0.00470 0.00430 0.00440 O5 0.01510 0.01750 0.01150 -0.00700 -0.00250 0.00410 O6 0.01400 0.01970 0.01100 0.00100 -0.00260 0.00570 O7 0.00500 0.00640 0.03620 0.00090 -0.00480 0.00150 O8 0.01280 0.01760 0.00410 0.00030 0.00290 0.00790 O9 0.01500 0.03700 0.01920 -0.00390 -0.00350 0.01290 O-H1 0.03110 0.03110 0.01480 0.01555 0.00000 0.00000 O-H1a 0.02240 0.02240 0.00800 0.01120 0.00000 0.00000 O-H1 0.00590 0.00590 0.02900 0.00295 0.00000 0.00000 O-H3 0.01120 0.01120 0.02100 0.00560 0.00000 0.00000 O-H2 0.02750 0.02750 0.02080 0.01375 0.00000 0.00000