data_global _chemical_name_mineral 'Lawsonite' loop_ _publ_author_name 'Kolesov B A' 'Lager G A' 'Schultz A J' _journal_name_full 'European Journal of Mineralogy' _journal_volume 20 _journal_year 2008 _journal_page_first 63 _journal_page_last 72 _publ_section_title ; Behaviour of H2O and OH in lawsonite: a single-crystal neutron diffraction and Raman spectroscopic investigation Sample: T = 295 K ; _database_code_amcsd 0007253 _chemical_formula_sum 'Ca Al2 Si2 O10 H4' _cell_length_a 5.850 _cell_length_b 8.790 _cell_length_c 13.122 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 674.753 _exptl_crystal_density_diffrn 3.093 _symmetry_space_group_name_H-M 'C m c m' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,y,z' '1/2-x,1/2+y,z' 'x,-y,-z' '1/2+x,1/2-y,-z' 'x,y,1/2-z' '1/2+x,1/2+y,1/2-z' '-x,-y,1/2+z' '1/2-x,1/2-y,1/2+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 Ca 0.00000 0.33330 0.25000 0.00930 Al 0.25000 0.25000 0.00000 0.00240 Si 0.00000 0.98070 0.13280 0.00280 O1 0.00000 0.04960 0.25000 0.00630 O2 0.27270 0.37853 0.11698 0.00580 O3 0.00000 0.13710 0.06485 0.00400 O4 0.00000 0.63820 0.04770 0.00640 O5 0.00000 0.61010 0.25000 0.01800 Hw 0.00000 0.66230 0.18860 0.06200 Hh 0.00000 0.53830 0.06100 0.06300 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 0.00950 0.00910 0.00930 0.00000 0.00000 0.00000 Al 0.00140 0.00140 0.00450 0.00010 -0.00100 0.00030 Si 0.00310 0.00140 0.00410 0.00000 0.00000 -0.00080 O1 0.01040 0.00480 0.00370 0.00000 0.00000 0.00000 O2 0.00490 0.00570 0.00670 -0.00260 0.00090 -0.00230 O3 0.00490 0.00200 0.00520 0.00000 0.00000 0.00180 O4 0.00550 0.00370 0.01000 0.00000 0.00000 0.00280 O5 0.03300 0.01260 0.00910 0.00000 0.00000 0.00000 Hw 0.05000 0.06800 0.06800 0.00000 0.00000 0.05300 Hh 0.03300 0.02700 0.12800 0.00000 0.00000 0.03400