data_global _chemical_name_mineral 'Haineaultite' loop_ _publ_author_name 'McDonald A M' 'Chao G Y' _journal_name_full 'The Canadian Mineralogist' _journal_volume 42 _journal_year 2004 _journal_page_first 769 _journal_page_last 780 _publ_section_title ; Haineaultite, a new hydrated sodium calcium titanosilicate from Mont Saint-Hilaire, Quebec: Description, structure determination and genetic implications ; _database_code_amcsd 0005938 _chemical_compound_source 'Mont Saint-Hilaire, Quebec, Canada' _chemical_formula_sum 'Na2.52 Ca.25 Ti.925 Nb.2 Si6 O18.49 H5.48' _cell_length_a 7.204 _cell_length_b 23.155 _cell_length_c 6.953 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1159.820 _exptl_crystal_density_diffrn 1.720 _symmetry_space_group_name_H-M 'C 2 2 2' 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 Na -0.00200 0.13780 0.28530 0.63000 0.02800 Ca 0.25000 0.25000 -0.01100 0.12500 0.03500 Ti1 0.75000 0.75000 0.49820 0.40000 0.01400 Nb1 0.75000 0.75000 0.49820 0.10000 0.01400 Ti2 0.00000 0.00000 0.50000 0.12500 0.03400 Si1 0.00130 0.33863 0.22960 1.00000 0.01050 Si2 0.09610 0.43539 0.49500 0.50000 0.01220 O1 0.18600 0.30640 0.30400 1.00000 0.02500 O2 0.01400 0.40440 0.31030 1.00000 0.02600 O3 0.00000 0.34590 0.00000 0.50000 0.02800 O4 0.00000 0.50000 0.50000 0.25000 0.02100 O5 -0.18500 0.30610 0.29100 1.00000 0.02800 O6 0.50000 0.71970 0.50000 0.50000 0.01500 O-H7 0.00000 0.19930 0.00000 0.50000 0.08400 O-H8 0.31600 0.43720 0.47100 0.50000 0.03300 Wat9 -0.06900 0.50000 0.00000 0.50000 0.21000 Wat10 0.00000 0.00000 0.21800 0.12000 0.03000 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 Na 0.00500 0.02400 0.05400 0.01400 -0.01200 -0.01600 Ca 0.03900 0.05300 0.01800 0.01600 0.00000 0.00000 Ti1 0.02200 0.01270 0.01010 0.00880 0.00000 0.00000 Nb1 0.02200 0.01270 0.01010 0.00880 0.00000 0.00000 Ti2 0.01400 0.00900 0.09000 0.00000 0.00000 0.00000 Si1 0.01350 0.01190 0.00680 0.00000 -0.00100 0.00010 Si2 0.01200 0.00790 0.01700 -0.00130 0.00600 -0.00200 O1 0.00500 0.04400 0.02700 0.00800 0.00100 0.01600 O2 0.04600 0.01400 0.01900 -0.00900 0.00300 -0.00700 O3 0.05000 0.02800 0.00800 0.00000 0.01000 0.00000 O4 0.02600 0.00600 0.03100 0.00000 0.00000 0.00000 O5 0.02400 0.02300 0.03900 -0.00200 -0.00500 0.02800 O6 0.00800 0.01400 0.02300 0.00000 -0.00700 0.00000 O-H7 0.12400 0.06900 0.06100 0.00000 -0.02000 0.00000 O-H8 0.01300 0.01800 0.06000 -0.00200 0.00400 -0.00600 Wat9 0.28000 0.22000 0.14000 0.00000 0.00000 0.13000 Wat10 0.03000 0.02000 0.06000 0.02000 0.00000 0.00000