data_global _chemical_name_mineral 'Colemanite' loop_ _publ_author_name 'Burns P C' 'Hawthorne F C' _journal_name_full 'The Canadian Mineralogist' _journal_volume 31 _journal_year 1993 _journal_page_first 297 _journal_page_last 304 _publ_section_title ; Hydrogen bonding in colemanite: An X-ray and structure-energy study ; _database_code_amcsd 0005295 _chemical_formula_sum 'Ca.94 B3 O8 H5' _cell_length_a 8.712 _cell_length_b 11.247 _cell_length_c 6.091 _cell_angle_alpha 90 _cell_angle_beta 110.12 _cell_angle_gamma 90 _cell_volume 560.398 _exptl_crystal_density_diffrn 2.408 _symmetry_space_group_name_H-M 'P 1 21/a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2-y,z' '1/2-x,1/2+y,-z' '-x,-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 Ca 0.63480 0.21106 0.73664 0.94000 0.01020 B1 0.33430 0.21260 0.31360 1.00000 0.00750 B2 0.03970 0.17090 0.16220 1.00000 0.00660 B3 0.22070 0.05230 0.49620 1.00000 0.00690 O1 -0.01820 0.24675 0.31560 1.00000 0.00910 O2 0.18860 0.23140 0.13900 1.00000 0.00810 O-h3 -0.07980 0.16390 -0.07240 1.00000 0.01020 O4 0.34220 0.14800 0.50980 1.00000 0.01070 O5 0.08720 0.05558 0.27100 1.00000 0.00760 O-h6 0.29450 -0.06600 0.51440 1.00000 0.01300 O-h7 0.16680 0.07700 0.69720 1.00000 0.01080 OW8 0.61370 0.01870 0.90080 1.00000 0.01780 H1 -0.07500 0.08500 -0.13000 1.00000 0.02000 H2 0.33400 -0.10100 0.66900 1.00000 0.02000 H3 0.08000 0.02500 0.69900 1.00000 0.02000 H4 0.70100 -0.02500 0.01000 1.00000 0.02000 H5 0.51600 -0.01300 0.91900 1.00000 0.02000 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 Ca 0.00940 0.01180 0.00730 0.00070 0.00020 0.00030 B1 0.00650 0.00870 0.00690 -0.00010 0.00190 0.00030 B2 0.00590 0.00690 0.00650 0.00020 0.00140 -0.00040 B3 0.00690 0.00800 0.00580 -0.00050 0.00230 -0.00010 O1 0.00630 0.01140 0.00880 0.00180 0.00170 -0.00310 O2 0.00490 0.01120 0.00740 -0.00090 0.00110 0.00260 O-h3 0.00830 0.01150 0.00720 0.00180 -0.00200 -0.00200 O4 0.00880 0.01420 0.00690 -0.00440 -0.00030 0.00360 O5 0.00740 0.00630 0.00720 -0.00040 0.00000 -0.00010 O-h6 0.01720 0.01000 0.01030 0.00570 0.00260 0.00120 O-h7 0.01200 0.01280 0.00900 -0.00180 0.00540 -0.00120 OW8 0.01900 0.01660 0.01730 -0.00030 0.00560 0.00280