data_global _chemical_name_mineral 'Fukalite' loop_ _publ_author_name 'Merlino S' 'Bonaccorsi E' 'Grabezhev A I' 'Zadov A E' 'Pertsev N N' 'Chukanov N V' _journal_name_full 'American Mineralogist' _journal_volume 94 _journal_year 2009 _journal_page_first 323 _journal_page_last 333 _publ_section_title ; Fukalite: An example of an OD structure with two-dimensional disorder ; _database_code_amcsd 0004836 _chemical_compound_source 'Gumeshevsk skarn, Central Urals, Russia' _chemical_formula_sum 'Ca4 Si2 C O11 H4' _cell_length_a 7.573 _cell_length_b 23.364 _cell_length_c 11.544 _cell_angle_alpha 90 _cell_angle_beta 109.15 _cell_angle_gamma 90 _cell_volume 1929.516 _exptl_crystal_density_diffrn 2.813 _symmetry_space_group_name_H-M 'P 1 21/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2-y,1/2+z' '-x,1/2+y,1/2-z' '-x,-y,-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.43390 0.04360 0.12470 0.01200 Ca1A 0.93910 0.04370 0.12370 0.01200 Ca4 0.31110 -0.04520 0.37340 0.01200 Ca4A 0.81120 -0.04570 0.37370 0.01300 Ca2 0.27680 -0.30940 0.30370 0.01500 Ca2A 0.77760 -0.30910 0.30740 0.01400 Ca3 0.59570 -0.19320 0.43980 0.01400 Ca3A 0.09630 -0.19290 0.44350 0.01400 Si1 0.47430 -0.08600 0.12370 0.01400 Si1A 0.89980 -0.08630 0.12570 0.01400 Si2 0.39460 -0.21790 0.12180 0.01500 Si2A 0.97980 -0.21820 0.12740 0.01500 C1 0.31170 0.08160 0.37640 0.01000 C1A 0.81490 0.07960 0.37610 0.01100 O1 0.11920 0.05060 -0.00490 0.01400 O1A 0.62670 0.04890 -0.00370 0.01300 O2 0.49150 -0.04800 0.24290 0.01300 O2A 0.00140 -0.04730 0.24360 0.01300 O3 0.36570 0.05150 0.47740 0.01600 O3A 0.86320 0.04960 0.47730 0.01600 O4 0.26160 0.05380 0.27400 0.01700 O4A 0.76080 0.05180 0.27350 0.01600 O5 0.31640 0.13530 0.37920 0.02000 O5A 0.81430 0.13320 0.37860 0.02100 O6 0.53350 -0.24210 0.24570 0.01900 O6A -0.02460 -0.24320 0.25420 0.01900 O7 0.39670 -0.24130 -0.00670 0.01900 O7A 0.84110 -0.24090 0.00170 0.01900 O8 0.18650 -0.24140 0.12460 0.01900 O8A 0.68800 -0.10110 0.12750 0.02100 O9 0.38080 -0.14790 0.12360 0.02000 O9A 0.99520 -0.14820 0.13110 0.02000 O-H1 0.30910 -0.14430 0.37360 0.01300 O-H1A 0.81740 -0.14370 0.37840 0.01300 O-H2 0.44340 0.14230 0.12980 0.01300 O-H2A 0.93470 0.14340 0.12420 0.01400 H1 0.27630 -0.15030 0.29970 0.05000 H1A 0.77350 -0.15090 0.29730 0.05000 H2 0.39700 0.15090 0.05160 0.05000 H2A 0.89840 0.14790 0.04500 0.05000 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 Ca1 0.00900 0.01400 0.01200 0.00000 0.00200 0.00000 Ca1A 0.00800 0.01400 0.01100 0.00000 0.00200 0.00000 Ca4 0.00900 0.01500 0.01100 0.00000 0.00200 0.00000 Ca4A 0.01000 0.01500 0.01300 0.00000 0.00300 0.00100 Ca2 0.01200 0.01600 0.01300 0.00100 0.00000 -0.00100 Ca2A 0.01100 0.01500 0.01300 0.00000 0.00100 0.00000 Ca3 0.01100 0.01400 0.01300 0.00000 0.00000 -0.00100 Ca3A 0.01300 0.01600 0.01200 0.00000 0.00100 -0.00100 Si1 0.01400 0.01500 0.01300 0.00000 0.00200 0.00000 Si1A 0.01400 0.01400 0.01300 0.00100 0.00200 0.00000 Si2 0.01600 0.01600 0.01200 0.00100 0.00200 0.00000 Si2A 0.01600 0.01600 0.01200 0.00000 0.00200 0.00000