data_global _chemical_name_mineral 'Alumohydrocalcite' loop_ _publ_author_name 'Stachowicz M' 'Parafiniuk J' 'Wilson C' 'Coles S' 'Wozniak K' _journal_name_full 'American Mineralogist' _journal_volume 100 _journal_year 2015 _journal_page_first 110 _journal_page_last 119 _publ_section_title ; Applications of Hirshfeld surfaces to mineralogy: An example of alumohydrocalcite, and the classification of the dundasite group minerals ; _database_code_amcsd 0020899 _chemical_compound_source 'Nowa Ruda, Poland' _chemical_formula_sum 'Ca Al2 O14 H12 C2' _cell_length_a 5.71 _cell_length_b 6.54 _cell_length_c 14.64 _cell_angle_alpha 81.8 _cell_angle_beta 83.9 _cell_angle_gamma 86.5 _cell_volume 537.469 _exptl_crystal_density_diffrn 2.188 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 0.31120 0.10320 0.60522 0.01570 Al1 0.44840 0.19740 0.20180 0.00910 Al2 -0.04700 0.20030 0.20010 0.00840 O1 0.13140 0.20200 0.46470 0.01830 O2 0.37090 0.15010 0.33590 0.00980 O3 -0.02590 0.15860 0.33440 0.01210 O4 0.93230 0.23110 0.07160 0.01360 O5 0.52980 0.22750 0.07220 0.01300 O6 0.75870 0.26280 -0.06120 0.01670 O7 0.19060 0.39320 0.19360 0.00840 O8 0.21630 0.00560 0.19130 0.00890 H8 0.26000 0.91400 0.16000 0.01300 O9 0.29130 0.99740 0.77590 0.01010 O10 0.68540 0.38370 0.21740 0.01030 O11 0.35590 0.80280 0.50750 0.01620 H11A 0.20300 0.80100 0.50000 0.02400 H11B 0.35000 0.69700 0.55300 0.02400 H9 0.26000 0.09200 0.81100 0.02400 O12 0.44910 0.43290 0.63060 0.01960 H12A 0.45600 0.49800 0.67700 0.02900 H12B 0.60700 0.43000 0.61500 0.02900 O13 -0.06380 0.29820 0.67120 0.02100 H13A -0.03000 0.42200 0.69100 0.03100 H13B -0.19700 0.24000 0.70900 0.03100 O14 0.72790 0.73200 0.09650 0.01540 H14A 0.68400 0.73000 0.03900 0.02300 H14B 0.88400 0.74800 0.07100 0.02300 C1 0.16110 0.16950 0.37940 0.00900 C2 0.74040 0.24350 0.02710 0.01000 H7 0.22000 0.49200 0.14300 0.01500 H10 0.71000 0.50400 0.18200 0.01500 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 0.01540 0.01520 0.01580 0.00110 -0.00210 -0.00010 Al1 0.00630 0.00980 0.01090 0.00000 -0.00090 -0.00120 Al2 0.00640 0.00840 0.01010 -0.00020 -0.00040 -0.00020 O1 0.01500 0.02100 0.01700 -0.00300 0.00100 0.00100 O2 0.00700 0.01100 0.01200 0.00300 -0.00300 -0.00100 O3 0.01000 0.01100 0.01500 -0.00200 -0.00500 0.00100 O4 0.01200 0.01800 0.01100 0.00200 -0.00300 -0.00200 O5 0.00700 0.01800 0.01300 -0.00100 -0.00100 0.00100 O6 0.01800 0.01400 0.01800 0.00100 0.00000 -0.00400 O7 0.00500 0.00600 0.01300 0.00100 -0.00100 0.00300 O8 0.00800 0.00900 0.01000 0.00000 -0.00100 -0.00200 O9 0.00700 0.00400 0.01800 -0.00100 0.00000 -0.00100 O10 0.00900 0.01000 0.01100 0.00100 -0.00200 0.00000 O11 0.01200 0.01700 0.01800 -0.00200 -0.00100 0.00100 O12 0.02200 0.01600 0.02000 0.00100 0.00700 -0.00600 O13 0.01800 0.01900 0.02500 -0.00700 -0.00200 0.00200 O14 0.01100 0.01900 0.01600 -0.00300 0.00100 -0.00100 C1 0.00800 0.00800 0.01100 -0.00300 0.00000 0.00000 C2 0.00700 0.01200 0.01100 -0.00200 -0.00200 -0.00100