data_global _chemical_name_mineral 'Hanjiangite' loop_ _publ_author_name 'Liu J' 'Li G' 'Mao Q' 'Wu S' 'Liu Z' 'Su S' 'Xiong M' 'Yu X' _journal_name_full 'American Mineralogist' _journal_volume 97 _journal_year 2012 _journal_page_first 281 _journal_page_last 290 _publ_section_title ; Hanjiangite, a new barium-vanadium phyllosilicate carbonate mineral, from the Shiti barium deposit in the Dabashan region, China Note: data is taken from the deposited cif, which unfortunately does not agree with the published tables. ; _database_code_amcsd 0018777 _chemical_compound_source 'Southern Shaanxi, China' _chemical_formula_sum 'Ba2 Ca V1.323 Al1.7 Si2.98 O18 F.66 C2 H2' _cell_length_a 5.2050 _cell_length_b 9.033 _cell_length_c 32.077 _cell_angle_alpha 90 _cell_angle_beta 93.49 _cell_angle_gamma 90 _cell_volume 1505.360 _exptl_crystal_density_diffrn 3.699 _symmetry_space_group_name_H-M 'C 1 2 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_occupancy _atom_site_U_iso_or_equiv Ba1 0.96320 0.53413 0.41571 1.00000 0.01170 Ba2 0.52570 0.22870 0.08456 1.00000 0.03560 Ca1 0.50000 0.36350 0.50000 1.00000 0.01600 Ca2 -0.50000 0.56420 0.00000 1.00000 0.01700 V1 0.74180 0.05120 0.25007 0.62300 0.01200 Al1 0.74180 0.05120 0.25007 0.38000 0.01200 V2 0.24030 0.21500 0.25020 0.70000 0.01450 Al2 0.24030 0.21500 0.25020 0.30000 0.01450 Si1 0.43470 -0.29290 0.33560 1.00000 0.01400 Si2 0.92660 -0.11850 0.33600 0.50000 0.01420 Al3 0.92660 -0.11850 0.33600 0.50000 0.01420 Si3 0.03530 0.05880 0.16470 0.50000 0.01420 Al4 0.03530 0.05880 0.16470 0.50000 0.01420 Si4 0.55090 -0.10930 0.16480 0.98000 0.01400 Al4 0.55090 -0.10930 0.16480 0.02000 0.01400 O1 0.22100 -0.17400 0.35130 1.00000 0.02300 O2 0.72400 -0.23900 0.35620 1.00000 0.02000 O3 0.88600 0.04200 0.35700 1.00000 0.01900 O4 0.88000 -0.11600 0.28450 1.00000 0.01530 O-H5 0.43200 0.06910 0.28290 1.00000 0.01530 O6 0.93800 0.19800 0.28440 1.00000 0.01530 O-H7 0.54400 0.21000 0.21760 1.00000 0.01530 O8 0.03800 0.07040 0.21640 1.00000 0.01530 O9 0.59900 -0.11800 0.21530 1.00000 0.01530 O10 0.08800 0.22300 0.14450 1.00000 0.02500 O11 0.76100 -0.00400 0.14370 1.00000 0.02400 O12 0.25900 -0.05500 0.14940 1.00000 0.02700 O13 0.01500 0.25600 0.04810 1.00000 0.04400 O14 -0.19400 0.46800 0.05170 1.00000 0.03500 O15 0.23800 0.45800 0.04830 1.00000 0.03500 O16 0.48100 0.55680 0.45010 1.00000 0.02200 O17 0.27000 0.77300 0.44930 1.00000 0.02100 O18 0.68900 0.76900 0.44960 1.00000 0.02400 F19 0.50000 0.19400 0.00000 0.60000 0.04100 F20 0.00000 0.50500 0.50000 0.72000 0.04100 C1 0.47500 0.70400 0.45160 1.00000 0.02400 C2 0.01300 0.39600 0.05020 1.00000 0.02400 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 Ba1 0.01130 0.00000 0.02330 -0.00280 -0.00200 -0.00130 Ba2 0.01740 0.04450 0.04500 0.00170 0.00270 -0.00090 Ca1 0.03300 0.00500 0.01000 0.00000 0.00000 0.00000 Ca2 0.01900 0.01500 0.01800 0.00000 0.00300 0.00000 V1 0.01000 0.01000 0.01500 0.00000 0.00000 0.00000 Al1 0.01000 0.01000 0.01500 0.00000 0.00000 0.00000 V2 0.00640 0.01100 0.02600 -0.00110 0.00020 -0.00440 Al2 0.00640 0.01100 0.02600 -0.00110 0.00020 -0.00440 Si1 0.01300 0.02000 0.00900 0.00000 0.00000 0.00100 Si2 0.00520 0.00700 0.03100 -0.00420 0.00190 0.00130 Al3 0.00520 0.00700 0.03100 -0.00420 0.00190 0.00130 Si3 0.00520 0.00700 0.03100 -0.00420 0.00190 0.00130 Al4 0.00520 0.00700 0.03100 -0.00420 0.00190 0.00130 Si4 0.00700 0.02100 0.01500 0.00000 -0.00200 -0.00300 Al4 0.00700 0.02100 0.01500 0.00000 -0.00200 -0.00300 O1 0.00800 0.02300 0.03500 -0.00100 -0.00700 0.00200 O2 0.01400 0.02400 0.02100 -0.01300 -0.01100 0.01100 O3 0.01700 0.01800 0.02200 -0.00300 0.00400 -0.00400 O4 0.00910 0.01400 0.02300 -0.00300 0.00020 0.00090 O-H5 0.00910 0.01400 0.02300 -0.00300 0.00020 0.00090 O6 0.00910 0.01400 0.02300 -0.00300 0.00020 0.00090 O-H7 0.00910 0.01400 0.02300 -0.00300 0.00020 0.00090 O8 0.00910 0.01400 0.02300 -0.00300 0.00020 0.00090 O9 0.00910 0.01400 0.02300 -0.00300 0.00020 0.00090 O10 0.02200 0.01600 0.03700 -0.00500 0.00300 0.01100 O11 0.00800 0.02500 0.03800 0.00000 -0.00300 -0.01300 O12 0.01300 0.02300 0.04500 0.00800 0.00000 -0.01600 O13 0.01900 0.02700 0.08200 -0.00500 -0.01200 0.01500 O14 0.01300 0.03400 0.05600 -0.00900 -0.01000 0.00400 O15 0.01800 0.02900 0.05700 -0.00200 0.00200 0.00000 O16 0.02500 0.01100 0.02900 -0.00900 0.00400 0.00400 O17 0.01700 0.01800 0.02800 -0.00600 -0.00200 -0.01400 O18 0.02500 0.01100 0.03600 -0.00900 0.01200 -0.00600 F19 0.07300 0.01200 0.03900 0.00000 0.00700 0.00000 F20 0.04000 0.06300 0.01800 0.00000 -0.00600 0.00000 C1 0.02000 0.01700 0.03500 -0.00400 -0.00100 0.00300 C2 0.02000 0.01700 0.03500 -0.00400 -0.00100 0.00300