data_global _chemical_name_mineral 'Garronite-Ca' loop_ _publ_author_name 'Schropfer L' 'Joswig W' _journal_name_full 'European Journal of Mineralogy' _journal_volume 9 _journal_year 1997 _journal_page_first 53 _journal_page_last 66 _publ_section_title ; Structure analyses of a partially dehydrated synthetic Ca-garronite single crystal under different T, pH2O conditions Sample: GAR25/27, T = 25 C, 80% relative humidity ; _database_code_amcsd 0006645 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Al.354 Si.646) O2.86 Ca.175 H1.72' _cell_length_a 9.912 _cell_length_b 9.912 _cell_length_c 10.303 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1012.247 _exptl_crystal_density_diffrn 2.158 _symmetry_space_group_name_H-M 'I 41/a' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '3/4+y,1/4-x,1/4-z' '1/4+y,3/4-x,3/4-z' '3/4-y,1/4+x,1/4+z' '1/4-y,3/4+x,3/4+z' '1/2+x,y,1/2-z' '+x,1/2+y,-z' '1/2-x,-y,1/2+z' '-x,1/2-y,+z' '3/4-y,3/4+x,3/4-z' '1/4-y,1/4+x,1/4-z' '3/4+y,3/4-x,3/4+z' '1/4+y,1/4-x,1/4+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_occupancy _atom_site_U_iso_or_equiv AlT 0.65380 0.58573 0.63171 0.35400 0.01210 SiT 0.65380 0.58573 0.63171 0.64600 0.01210 O1 0.68710 0.74220 0.58880 1.00000 0.03200 O2 0.70750 0.48710 0.51360 1.00000 0.02950 Ca 0.06480 0.08750 0.64400 0.17500 0.06200 Wat1 -0.00300 0.93000 0.50300 0.11000 0.07000 Wat2 0.02200 0.80100 0.47200 0.12000 0.17000 Wat3 0.00800 0.82900 0.55800 0.30000 0.14000 Wat4 0.01500 0.51500 0.45000 0.15000 0.09000 Wat5 -0.01100 0.60300 0.39700 0.18000 0.11000