data_global _chemical_name_mineral 'Scawtite' loop_ _publ_author_name 'Zhang L' 'Fu P' 'Yang H' 'Yu K' 'Zhou Z' _journal_name_full 'Chinese Science Bulletin' _journal_volume 37 _journal_year 1992 _journal_page_first 930 _journal_page_last 934 _publ_section_title ; Crystal structure of Scawtite ; _database_code_amcsd 0020470 _chemical_compound_source 'Zoulou iron deposit, Anhui Province, China' _chemical_formula_sum 'Ca7 Si6 C O23 H4' _cell_length_a 10.0394 _cell_length_b 15.1935 _cell_length_c 6.6344 _cell_angle_alpha 90 _cell_angle_beta 115.645 _cell_angle_gamma 90 _cell_volume 912.283 _exptl_crystal_density_diffrn 3.033 _symmetry_space_group_name_H-M 'C 1 m 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,z' '1/2+x,1/2-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 0.99710 0.00000 0.47140 0.00900 Ca2 0.19700 0.13560 0.00040 0.01000 Ca3 0.99080 0.25090 0.48630 0.00800 Ca4 0.77310 0.14470 0.97570 0.00900 Si1 0.71870 0.10400 0.42090 0.00500 Si2 0.48890 0.17650 0.98450 0.00600 Si3 0.26500 0.10420 0.55480 0.00600 C 0.00000 0.00000 0.00000 0.01300 O1 0.84910 0.12330 0.37850 0.01000 O2 0.72680 0.00000 0.50090 0.01200 O3 0.59210 0.10870 0.17200 0.01300 O4 0.68960 0.16160 0.59550 0.01100 O5 0.57500 0.23490 0.88990 0.01100 O6 0.39740 0.22740 0.07930 0.01000 O7 0.39860 0.10460 0.79530 0.01300 O8 0.29250 0.16140 0.37960 0.01200 O9 0.13920 0.12700 0.60630 0.01000 O10 0.24480 0.00000 0.46890 0.01000 O11 0.97600 0.07220 0.06730 0.07300 O12 0.06010 0.00000 0.87500 0.02700 O13 0.34510 0.00000 0.13310 0.01700 O14 0.65660 0.00000 0.85280 0.01500 H13a 0.28600 0.00000 0.20500 0.08100 H13b 0.43370 0.00000 0.25410 0.06300 H14a 0.65030 0.00000 0.70390 0.03500 H14b 0.56490 0.00000 0.83210 0.03300 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 0.00800 0.00700 0.01100 0.00000 0.00200 0.00000 Ca2 0.01300 0.00700 0.00800 -0.00100 0.00200 0.00000 Ca3 0.00800 0.00700 0.00700 0.00000 0.00200 0.00000 Ca4 0.00900 0.00800 0.00800 0.00100 0.00200 0.00000 Si1 0.00500 0.00600 0.00500 0.00100 0.00100 0.00000 Si2 0.00500 0.00800 0.00500 0.00000 0.00200 0.00000 Si3 0.00600 0.00600 0.00600 -0.00100 0.00300 0.00000 C 0.00800 0.02300 0.00800 0.00000 0.00200 0.00000 O1 0.00800 0.01000 0.01300 0.00000 0.00500 0.00200 O2 0.02000 0.00600 0.01000 0.00000 0.00600 0.00000 O3 0.01100 0.01400 0.00800 0.00500 -0.00300 0.00200 O4 0.01500 0.01000 0.00900 0.00300 0.00600 0.00000 O5 0.01100 0.01300 0.01100 -0.00200 0.00600 -0.00100 O6 0.01100 0.01100 0.01300 0.00200 0.00800 0.00000 O7 0.01300 0.01100 0.01000 -0.00200 -0.00100 0.00000 O8 0.01600 0.01200 0.00800 -0.00500 0.00400 0.00100 O9 0.00800 0.01000 0.01300 0.00000 0.00500 -0.00100 O10 0.01600 0.00600 0.00700 0.00000 0.00300 0.00000 O11 0.04000 0.09600 0.04700 0.04800 -0.01500 -0.04700 O12 0.01400 0.05700 0.01100 0.00000 0.00600 0.00000 O13 0.01900 0.01400 0.02300 0.00000 0.01300 0.00000 O14 0.01800 0.01300 0.01500 0.00000 0.00900 0.00000