data_global _chemical_name_mineral 'Devitoite' loop_ _publ_author_name 'Kampf A R' 'Rossman G R' 'Steele I M' 'Pluth J J' 'Dunning G E' 'Walstrom R E' _journal_name_full 'The Canadian Mineralogist' _journal_volume 48 _journal_year 2010 _journal_page_first 29 _journal_page_last 40 _publ_section_title ; Devitoite, a new heterophyllosilicate mineral with astrophyllite-like layers from eastern Fresno County, California ; _database_code_amcsd 0006313 _chemical_compound_source 'Big Creek, eastern Fresno County, California' _chemical_formula_sum 'Ba6 P2 O41 C Fe9 Si8 H4' _cell_length_a 5.3437 _cell_length_b 11.6726 _cell_length_c 14.680 _cell_angle_alpha 91.337 _cell_angle_beta 96.757 _cell_angle_gamma 103.233 _cell_volume 883.961 _exptl_crystal_density_diffrn 4.293 _symmetry_space_group_name_H-M 'P -1' loop_ _space_group_symop_operation_xyz 'x,y,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 Ba1 0.51890 0.94340 0.64460 1.00000 0.04400 Ba2 0.16650 0.26870 0.59720 1.00000 0.03500 Ba3 0.82160 0.55290 0.64130 1.00000 0.04600 P 0.34200 0.66100 0.53200 1.00000 0.02900 O16 0.17100 0.73200 0.56900 1.00000 0.04400 O17 0.68000 0.33100 0.57200 1.00000 0.05800 O18 0.60600 0.73300 0.56900 1.00000 0.04100 O19 0.28600 0.53400 0.55800 1.00000 0.07200 C 0.00000 0.00000 0.50000 1.00000 0.06000 O20 0.23200 0.04300 0.54100 0.50000 0.03400 O21 0.04000 0.03400 0.58600 0.50000 0.00500 O22 0.82900 0.03700 0.53500 0.50000 0.07000 Fe1 0.13120 0.28400 0.98290 1.00000 0.02900 Fe2 0.71040 0.42710 0.99210 1.00000 0.02900 Fe3 0.56550 0.14250 0.98680 1.00000 0.03100 Fe4 0.00000 0.00000 0.00000 1.00000 0.03300 Fe5 0.72710 0.27040 0.78750 1.00000 0.03000 Si1 0.14800 0.10490 0.79810 1.00000 0.02200 Si2 0.03100 0.83780 0.82250 1.00000 0.02800 Si3 0.46900 0.70850 0.82640 1.00000 0.02200 Si4 0.31900 0.43950 0.80600 1.00000 0.02400 O1 0.20000 0.13200 0.91000 1.00000 0.03400 O2 0.77500 0.27800 0.91300 1.00000 0.02700 O3 0.06800 0.85000 0.93200 1.00000 0.01600 O-H4 0.36300 0.01500 0.07200 1.00000 0.04000 O-H5 0.07400 0.42600 0.07000 1.00000 0.03000 O6 0.49200 0.28800 0.06200 1.00000 0.02600 O7 0.34900 0.43200 0.91700 1.00000 0.03600 O8 0.73800 0.76600 0.78500 1.00000 0.06100 O9 0.02500 0.38700 0.75500 1.00000 0.05700 O10 0.23800 0.77400 0.78600 1.00000 0.05800 O11 0.91100 0.14800 0.75100 1.00000 0.07000 O12 0.51500 0.38500 0.76000 1.00000 0.04700 O13 0.06700 0.95900 0.77500 1.00000 0.06100 O14 0.38100 0.57600 0.78300 1.00000 0.08400 O15 0.40100 0.14800 0.75300 1.00000 0.05700 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 Ba1 0.05400 0.03300 0.04200 0.00600 0.00500 0.00300 Ba2 0.02700 0.04000 0.04000 0.00800 0.00500 0.00300 Ba3 0.05500 0.02500 0.05700 0.00300 0.00700 0.00900 P 0.04000 0.01000 0.04000 0.00000 0.01000 0.00000 O16 0.04000 0.05000 0.05000 0.01000 0.01000 0.01000 O17 0.06000 0.07000 0.04000 0.02000 0.00000 0.02000 O18 0.02000 0.06000 0.04000 -0.01000 0.00000 0.00000 O19 0.02000 0.10000 0.10000 0.02000 0.01000 -0.04000 C 0.03000 0.09000 0.05000 0.02000 -0.01000 0.04000 O20 0.03000 0.03000 0.04000 0.04000 -0.05000 -0.05000 O22 0.05000 0.11000 0.09000 0.09000 0.05000 0.02000 Fe1 0.02500 0.02100 0.04000 0.00500 0.00600 0.00700 Fe2 0.01900 0.02500 0.04500 0.00700 0.01000 0.00600 Fe3 0.02500 0.02700 0.03900 0.00300 0.00600 0.00300 Fe4 0.03100 0.02500 0.04300 0.00800 0.00300 0.00200 Fe5 0.02600 0.02100 0.04000 0.00000 0.00500 -0.00300 Si1 0.02700 0.00500 0.03300 0.00300 0.00100 0.00500 Si2 0.02300 0.01300 0.04600 0.00000 0.00700 -0.00400 Si3 0.01900 0.01300 0.03300 0.00100 0.00600 0.00400 Si4 0.01500 0.02300 0.03400 0.00200 0.00800 0.00900 O1 0.04000 0.01000 0.06000 0.01000 0.00000 0.02000 O3 0.01000 0.01000 0.02000 -0.01000 0.00000 -0.01000 O-H4 0.02000 0.04000 0.06000 0.01000 0.01000 0.00000 O-H5 0.03000 0.02000 0.04000 -0.01000 0.02000 -0.01000 O6 0.02000 0.01000 0.05000 0.00000 0.01000 0.01000 O8 0.02000 0.11000 0.03000 -0.03000 0.01000 -0.02000 O10 0.08000 0.10000 0.02000 0.08000 0.01000 0.01000 O11 0.05000 0.14000 0.03000 0.06000 -0.01000 -0.01000 O12 0.05000 0.06000 0.05000 0.05000 0.02000 -0.01000 O13 0.10000 0.00000 0.08000 0.00000 0.02000 0.00000 O14 0.08000 0.12000 0.04000 -0.01000 0.01000 -0.02000 O15 0.05000 0.06000 0.05000 -0.03000 0.03000 -0.04000