data_global _chemical_name_mineral 'Hydroxylellestadite' loop_ _publ_author_name 'Onac B P' 'Effenberger H' 'Ettinger K' 'Panzaru S P' _journal_name_full 'American Mineralogist' _journal_volume 91 _journal_year 2006 _journal_page_first 1927 _journal_page_last 1931 _publ_section_title ; Hydroxylellestadite from Cioclovina Cave (Romania): Microanalytical, structural, and vibrational spectroscopy data ; _database_code_amcsd 0004257 _chemical_compound_source 'Cioclovina Cave, Sureanu Mountains, Romania' _chemical_formula_sum 'Ca5 (Si1.26 S1.08 P.66) O12.82 F.09 Cl.07 H.82' _cell_length_a 9.496 _cell_length_b 9.496 _cell_length_c 6.920 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 540.404 _exptl_crystal_density_diffrn 3.079 _symmetry_space_group_name_H-M 'P 63/m' loop_ _space_group_symop_operation_xyz 'x,y,z' '-x+y,-x,1/2-z' 'x-y,x,1/2+z' 'y,-x+y,-z' '-y,x-y,z' 'x,y,1/2-z' '-x,-y,1/2+z' 'x-y,x,-z' '-x+y,-x,z' '-y,x-y,1/2-z' 'y,-x+y,1/2+z' '-x,-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 0.33333 0.66667 0.00183 1.00000 0.02887 Ca2 0.24567 0.99330 0.25000 1.00000 0.02440 SiT 0.39939 0.37013 0.25000 0.42000 0.01300 ST 0.39939 0.37013 0.25000 0.36000 0.01300 PT 0.39939 0.37013 0.25000 0.22000 0.01300 O1 0.32760 0.48480 0.25000 1.00000 0.02480 O2 0.58790 0.46590 0.25000 1.00000 0.02630 O3 0.34600 0.25920 0.06960 1.00000 0.03280 O-HZ 0.00000 0.00000 0.19750 0.41000 0.03470 FZ 0.00000 0.00000 0.19750 0.04500 0.03470 ClZ 0.00000 0.00000 0.19750 0.03500 0.03470 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 Ca1 0.03720 0.03720 0.01230 0.01860 0.00000 0.00000 Ca2 0.02760 0.02810 0.01730 0.01380 0.00000 0.00000 SiT 0.01470 0.01330 0.01200 0.00770 0.00000 0.00000 ST 0.01470 0.01330 0.01200 0.00770 0.00000 0.00000 PT 0.01470 0.01330 0.01200 0.00770 0.00000 0.00000 O1 0.03590 0.02440 0.02080 0.02010 0.00000 0.00000 O2 0.01860 0.01930 0.03870 0.00770 0.00000 0.00000 O3 0.05210 0.03050 0.02440 0.02710 -0.01660 -0.00700 O-HZ 0.01700 0.01700 0.07000 0.00850 0.00000 0.00000 FZ 0.01700 0.01700 0.07000 0.00850 0.00000 0.00000 ClZ 0.01700 0.01700 0.07000 0.00850 0.00000 0.00000