data_global _chemical_name_mineral 'Partheite' loop_ _publ_author_name 'Engel N' 'Yvon K' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 169 _journal_year 1984 _journal_page_first 165 _journal_page_last 175 _publ_section_title ; The crystal structure of partheite ; _database_code_amcsd 0010873 _chemical_compound_source 'Taurus mountains, Southwest Turkey' _chemical_formula_sum 'Ca2 Al4 Si4 O21 H10' _cell_length_a 21.5550 _cell_length_b 8.761 _cell_length_c 9.304 _cell_angle_alpha 90 _cell_angle_beta 91.55 _cell_angle_gamma 90 _cell_volume 1756.356 _exptl_crystal_density_diffrn 2.445 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-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 Ca 0.35586 0.19910 0.04440 Al1 0.11610 0.08440 0.60060 Al2 0.19990 0.31620 0.28580 Si1 0.06729 0.18320 0.28960 Si2 0.23983 0.00770 0.46210 O1 0.06950 0.01810 0.21620 O2 0.07250 0.17190 0.46260 O3 0.12220 0.28830 0.22950 O4 0.17220 0.03630 0.02500 O5 0.20810 0.46690 0.40960 O6 0.23450 0.15500 0.36050 O7 0.23400 0.35990 0.12210 O8 0.00000 0.26320 0.25000 O-H 0.35230 0.26730 0.29180 Wat1 0.07120 0.50500 0.01590 Wat2 0.45410 0.30700 0.08000 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 Ca 0.01220 0.01300 0.00990 -0.00480 -0.00230 0.00100 Al1 0.00730 0.00770 0.00630 -0.00060 0.00130 -0.00030 Al2 0.00900 0.00550 0.00490 0.00080 -0.00010 0.00090 Si1 0.00460 0.00900 0.00650 0.00080 -0.00070 0.00040 Si2 0.00460 0.00620 0.00690 0.00170 0.00120 -0.00010 O1 0.00600 0.01300 0.00900 0.00200 0.00300 -0.00100 O2 0.00800 0.01700 0.00700 0.00400 0.00000 0.00100 O3 0.01100 0.01700 0.00600 -0.00400 0.00000 -0.00100 O4 0.01100 0.00900 0.01300 0.00000 0.00700 -0.00200 O5 0.01000 0.00600 0.01100 -0.00400 -0.00200 0.00100 O6 0.01400 0.00700 0.01100 0.00300 0.00100 0.00500 O7 0.01300 0.00900 0.00700 -0.00500 0.00100 0.00200 O8 0.00600 0.00700 0.01100 0.00000 -0.00200 0.00000 O-H 0.01700 0.01600 0.00900 -0.00600 -0.00200 -0.00600 Wat1 0.02800 0.00400 0.06800 -0.00200 0.00600 0.00100 Wat2 0.00900 0.02500 0.03200 -0.00900 0.01200 -0.00700