data_Clinotobermorite _chemical_name_systematic ; Pentacalcium 16-oxodihydroxohexasilicate tetrahydrate ; _chemical_name_mineral 'Clinotobermorite' _chemical_formula_structural 'Ca5 (Si6 O16 (O H)2) (H2 O)4' _chemical_formula_sum 'H10 Ca5 O22 Si6' _publ_section_title ; Clinotobermorite, Ca5 (Si3 O8 (O H))2 . 4(H2 O) Ca5 (Si6 O17) . 5 (H2 O), a natural C-S-H(I) type cement mineral: determination of the substructure ; loop_ _publ_author_name 'Hoffmann, C' 'Armbruster, T' _journal_name_full ; Zeitschrift fuer Kristallographie (149,1979-) ; _journal_coden_ASTM ZEKRDZ _journal_volume 212 _journal_year 1997 _journal_page_first 863 _journal_page_last 873 _cell_length_a 5.593(6) _cell_length_b 3.645(4) _cell_length_c 22.45599(2700) _cell_angle_alpha 90 _cell_angle_beta 96.97(2) _cell_angle_gamma 90 _cell_volume 454.4 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'I 1 2/m 1' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,-z' '-x,-y,-z' 'x,-y,z' '1/2+x,1/2+y,1/2+z' '1/2-x,1/2+y,1/2-z' '1/2-x,1/2-y,1/2-z' '1/2+x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Ca2+ 2.000 Si4+ 4.000 O2- -2.000 H1+ 1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Ca1 Ca2+ 4 i 0.5282(1) 0. 0.29487(3) 1. 0 d Ca2 Ca2+ 4 i 0.3385(5) 0. 0.4632(1) 0.25 0 d Si1 Si4+ 8 j 0.4453(2) 0.0798(3) 0.15732(4) 0.5 0 d Si2 Si4+ 4 i 0.5628(3) 0.5 0.07108(7) 0.5 0 d O1 O2- 8 j -1. -1. -1. 0.5 0 dum O2 O2- 4 i 0.2304(3) 0. 0.1953(1) 1. 0 d O3 O2- 4 i 0.6957(3) 0. 0.19738(9) 1. 0 d O4 O2- 4 i 0.4156(8) 0.5 0.1313(2) 0.5 0 d O5 O2- 2 d 0.5 0.5 0. 1. 1 d O6 O2- 4 i 0.841(1) 0.5 0.0925(3) 0.5 0 d O7 O2- 4 i 0.921(2) 0.5 0.0950(5) 0.5 2 d O8 O2- 4 i 0.495(2) 0.5 0.4805(5) 0.5 2 d H1 H1+ 8 j -1. -1. -1. 1.25 0 dum loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ca1 0.0173(2) 0. 0.00799(13) 0.0125(2) 0. 0.0283(2) Ca2 0.0234(8) 0. 0.0034(6) 0.057(2) 0. 0.0213(8) Si1 0.0124(2) -0.0016(2) 0.0009(2) 0.0120(3) .0000(2) 0.0151(3) Si2 0.0181(5) 0. 0.0024(3) 0.0152(5) 0. 0.0138(4) O1 0.0227(9) 0.0097(8) -0.0023(7) 0.0232(11) -0.0042(8) 0.0209(9) O2 0.0152(5) 0. 0.0046(4) 0.0167(6) 0. 0.0217(6) O3 0.0142(5) 0. 0.0003(4) 0.0194(6) 0. 0.0193(6) O4 0.0255(14) 0. -0.0001(10) 0.0133(11) 0. 0.0184(12) O5 0.052(2) 0. -0.0008(13) 0.040(2) 0. 0.0213(12) O6 0.0189(14) 0. 0.0034(13) 0.033(2) 0. 0.025(2) O7 0.042(4) 0. -0.003(4) 0.140(12) 0. 0.040(4) O8 0.030(3) 0. -0.017(5) 0.068(5) 0. 0.091(8) _refine_ls_R_factor_all 0.0671