data_global _chemical_name_mineral 'Laumontite' loop_ _publ_author_name 'Fridriksson T' 'Bish D L' 'Bird D K' _journal_name_full 'American Mineralogist' _journal_volume 88 _journal_year 2003 _journal_page_first 277 _journal_page_last 287 _publ_section_title ; Hydrogen-bonded water in laumontite I: X-ray powder diffraction study of water site occupancy and structural changes in laumontite during room-temperature isothermal hydration/dehydration Sample: P = 16.4 mbar PH2O ; _database_code_amcsd 0002979 _chemical_formula_sum 'Si4 Al2 O15.522 Ca H7.044' _cell_length_a 14.74716 _cell_length_b 13.06601 _cell_length_c 7.55735 _cell_angle_alpha 90 _cell_angle_beta 112.0399 _cell_angle_gamma 90 _cell_volume 1349.785 _exptl_crystal_density_diffrn 2.273 _symmetry_space_group_name_H-M 'C 1 2/m 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' '-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 Si1 0.23817 0.38214 0.15752 1.00000 0.00470 Si2 0.08328 0.38332 0.32681 1.00000 0.00380 Al 0.12850 0.31001 0.73388 1.00000 0.00460 O1 0.26062 0.50000 0.22720 1.00000 0.00770 O2 0.20980 0.37876 0.92910 1.00000 0.00770 O3 0.14738 0.38453 0.55440 1.00000 0.00770 O4 0.14923 0.34054 0.21330 1.00000 0.00770 O5 0.33694 0.31729 0.27000 1.00000 0.00770 O6 0.05190 0.50000 0.26210 1.00000 0.00770 O7 0.00863 0.30915 0.72010 1.00000 0.00770 Ca 0.27194 0.50000 0.75867 1.00000 0.01260 Wat1 0.02500 0.17000 0.00000 0.01100 0.04690 Wat2 0.41577 0.46147 0.05730 0.50000 0.04690 Wat5 0.50000 0.43509 0.50000 0.50000 0.05570 Wat8 0.11622 0.11218 0.30000 1.00000 ? 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 Wat8 0.03390 0.09100 0.22600 0.00800 0.04700 -0.09100