data_global _chemical_name_mineral 'Messelite' loop_ _publ_author_name 'Fleck M' 'Kolitsch U' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 218 _journal_year 2003 _journal_page_first 553 _journal_page_last 567 _publ_section_title ; Natural and synthetic compounds with krohnkite-type chains. An update ; _database_code_amcsd 0011103 _chemical_compound_source '"Leithorizont M", Messel oil shale, near Darmstadt, Germany' _chemical_formula_sum 'Ca2 (Fe.89 Mg.11) P2 O10 H4' _cell_length_a 5.480 _cell_length_b 5.759 _cell_length_c 6.569 _cell_angle_alpha 90.18 _cell_angle_beta 102.62 _cell_angle_gamma 108.45 _cell_volume 191.320 _exptl_crystal_density_diffrn 3.112 _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 Ca 0.33074 0.59859 0.23367 1.00000 0.00850 Fe 0.00000 0.00000 0.00000 0.89000 0.00831 Mg 0.00000 0.00000 0.00000 0.11000 0.00831 P 0.64755 0.24189 0.23269 1.00000 0.00625 O1 0.61620 -0.00110 0.32982 1.00000 0.01030 O2 0.69620 0.45360 0.39793 1.00000 0.00970 O3 0.39420 0.24090 0.06961 1.00000 0.01030 O4 0.87790 0.30010 0.11779 1.00000 0.00930 Ow 0.93340 0.15090 -0.29580 1.00000 0.01110 H1 0.06300 0.25100 -0.33500 1.00000 0.03100 H2 0.83200 0.08200 -0.40600 1.00000 0.03700 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 0.00850 0.00777 0.00897 0.00296 0.00098 0.00026 Fe 0.00634 0.00770 0.00960 0.00189 -0.00025 0.00017 Mg 0.00634 0.00770 0.00960 0.00189 -0.00025 0.00017 P 0.00580 0.00640 0.00630 0.00147 0.00177 0.00056 O1 0.00850 0.00940 0.01050 0.00160 0.00510 0.00090 O2 0.00830 0.01170 0.00970 0.00330 -0.00060 -0.00030 O3 0.01130 0.01010 0.00810 0.00420 0.00220 -0.00070 O4 0.01140 0.00790 0.01150 0.00210 0.00410 0.00270 Ow 0.00900 0.01330 0.01000 0.00270 0.00150 0.00130