data_global _chemical_name_mineral 'Tobermorite' loop_ _publ_author_name 'Merlino S' 'Bonaccorsi E' 'Armbruster T' _journal_name_full 'European Journal of Mineralogy' _journal_volume 12 _journal_year 2000 _journal_page_first 411 _journal_page_last 429 _publ_section_title ; The real structure of clinotobermorite and tobermorite 9 A: OD character, polytypes, and structural relationships Sample: MDO2 ; _database_code_amcsd 0006833 _chemical_formula_sum 'Ca2.5 Si3 O9 H' _cell_length_a 11.156 _cell_length_b 7.303 _cell_length_c 9.566 _cell_angle_alpha 101.08 _cell_angle_beta 92.83 _cell_angle_gamma 89.98 _cell_volume 763.870 _exptl_crystal_density_diffrn 2.865 _symmetry_space_group_name_H-M 'C -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' 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 Ca1 0.37130 0.09810 -0.10400 1.00000 0.01700 Ca2 0.49900 0.46000 0.50200 0.50000 0.03500 Ca3 0.36470 0.59660 -0.11750 1.00000 0.01700 Si1 0.38590 0.21580 0.22340 1.00000 0.01300 Si2 0.31810 -0.01930 0.43430 1.00000 0.02500 Si3 0.38830 0.64160 0.21730 1.00000 0.01500 O1 0.39000 0.15000 0.37700 1.00000 0.03000 O11 0.39000 -0.20900 0.37100 1.00000 0.02400 O2 0.49900 0.66300 0.12100 1.00000 0.02400 O21 0.50200 0.15200 0.13600 1.00000 0.01800 O3 0.26800 0.64900 0.11800 1.00000 0.01300 O31 0.26700 0.16300 0.13300 1.00000 0.01800 O4 0.40300 0.44100 0.27700 1.00000 0.02200 O6 0.17900 -0.04000 0.38400 1.00000 0.04100 O-H6 0.15200 0.48800 0.39000 1.00000 0.05000