data_global _chemical_name_mineral 'Hydrochlorborite' loop_ _publ_author_name 'Brown G E' 'Clark J R' _journal_name_full 'American Mineralogist' _journal_volume 63 _journal_year 1978 _journal_page_first 814 _journal_page_last 823 _publ_section_title ; Crystal structure of hydrochlorborite, Ca2[B3O3(OH)4.OB(OH)3]Cl.7H2O, a seasonal evaporite mineral ; _database_code_amcsd 0000683 _chemical_formula_sum 'Ca2 B4 Cl O18 H21' _cell_length_a 22.783 _cell_length_b 8.745 _cell_length_c 17.066 _cell_angle_alpha 90 _cell_angle_beta 96.705 _cell_angle_gamma 90 _cell_volume 3376.929 _exptl_crystal_density_diffrn 1.841 _symmetry_space_group_name_H-M 'I 1 2/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2-x,y,-z' '-x,1/2+y,1/2-z' '1/2+x,-y,z' '+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Ca1 0.03304 0.17170 0.16190 ? Ca2 0.21377 0.05750 0.29560 ? B1 0.15920 0.31500 0.19140 ? B2 0.18970 0.46660 0.31660 ? B3 0.08840 0.49020 0.24690 ? B4 -0.01070 0.55960 0.17140 ? Cl 0.13350 0.63560 0.00840 ? O1 0.19390 0.32890 0.26930 ? O2 0.10070 0.39040 0.18850 ? O3 0.12930 0.53010 0.30760 ? O4 0.03360 0.55560 0.24140 ? O5 0.14750 0.14980 0.18030 ? O6 0.19340 0.37640 0.13120 ? O7 0.20560 0.43550 0.40120 ? O8 0.23180 0.57930 0.28870 ? O9 -0.05750 0.65340 0.19750 ? O10 -0.03020 0.40010 0.15070 ? O11 0.01100 0.63230 0.10210 ? O12 0.05470 0.21420 0.02690 ? O13 0.06100 0.91450 0.13540 ? O14 0.05610 0.57590 0.42180 ? O15 0.23790 -0.16010 0.39170 ? O16 0.13580 0.85850 0.27670 ? O17 0.16370 0.14880 0.40390 ? O18 0.17450 0.99430 0.04430 ? H1 0.15800 0.12000 0.14700 0.05066 H2 0.15900 0.43100 0.09600 0.07599 H3 0.24500 0.45100 0.41800 0.01267 H4 0.24200 0.66800 0.32800 0.01267 H5 -0.10300 0.67000 0.15300 0.11399 H6 -0.06100 0.37900 0.10200 0.07599 H7 0.05000 0.57000 0.08800 0.03800 H8 0.06400 0.15800 0.00300 0.13932 H9 0.03800 0.25700 -0.00300 0.03800 H10 0.03700 0.81300 0.11700 0.08866 H11 0.09800 0.87700 0.16000 0.06333 H12 0.08600 0.56400 0.36500 0.01267 H13 0.07900 0.63300 0.45600 0.06333 H14 0.21100 -0.17300 0.42300 0.06333 H15 0.27700 -0.18300 0.42200 0.02533 H16 0.14200 0.78500 0.27700 0.18998 H17 0.09300 0.84500 0.29400 0.10132 H18 0.15700 0.11100 0.44000 0.03800 H19 0.17400 0.24100 0.40900 0.05066 H20 0.18500 0.10400 0.00400 0.10132 H21 0.15800 0.90700 0.04600 0.17731 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 0.01945 0.01201 0.01252 -0.00200 0.00466 0.00075 Ca2 0.01764 0.01472 0.01179 0.00050 0.00447 0.00150 B1 0.01297 0.01201 0.00728 -0.00401 0.00194 0.00451 B2 0.02334 0.01705 0.01601 -0.00401 0.00583 0.00375 B3 0.01038 0.00000 0.02038 -0.00100 0.00389 0.00526 B4 0.01297 0.01705 0.01455 0.00100 0.00194 0.00075 Cl 0.03320 0.02635 0.02052 0.00501 0.00505 0.00150 O1 0.02075 0.01395 0.00728 0.00200 0.00000 -0.00075 O2 0.01297 0.01550 0.00146 0.00702 -0.00194 -0.00075 O3 0.01297 0.02635 0.02038 0.00702 -0.00583 -0.01051 O4 0.02075 0.01898 0.01892 0.00200 0.00583 -0.01126 O5 0.02594 0.01046 0.00728 -0.00301 0.00583 -0.00676 O6 0.02075 0.02092 0.01164 -0.00100 0.00777 0.00000 O7 0.02853 0.02092 0.00437 0.00100 0.00000 -0.00150 O8 0.02334 0.02247 0.01455 -0.00401 0.00777 -0.00150 O9 0.02075 0.02751 0.01892 -0.00601 0.00583 0.00976 O10 0.02075 0.01821 0.02474 -0.00100 0.00194 0.00601 O11 0.03113 0.01976 0.01164 -0.00301 0.00583 0.00451 O12 0.04928 0.03990 0.01892 0.00802 0.01360 0.00676 O13 0.03631 0.02015 0.03202 -0.00401 0.00389 -0.00676 O14 0.02594 0.03797 0.01746 0.00702 0.00777 -0.00225 O15 0.03113 0.02480 0.01892 -0.00100 0.00000 0.00150 O16 0.02853 0.01782 0.03347 0.00000 0.00000 0.00451 O17 0.04150 0.02402 0.01601 -0.00100 0.01360 0.00150 O18 0.03631 0.03913 0.01746 -0.00501 0.00777 -0.00601