data_global _chemical_name_mineral 'Mitridatite' loop_ _publ_author_name 'Moore P B' 'Araki T' _journal_name_full 'Inorganic Chemistry' _journal_volume 16 _journal_year 1977 _journal_page_first 1096 _journal_page_last 1106 _publ_section_title ; Mitridatite, Ca6(H2O)6[FeIII9O6(PO4)9]*3H2O. A noteworthy octahedral sheet structure ; _database_code_amcsd 0012683 _chemical_compound_source 'White Elephant pegmatite, Custer, South Dakota, USA' _chemical_formula_sum 'Fe3 Ca2 P3 O17 H6' _cell_length_a 17.5530 _cell_length_b 19.3540 _cell_length_c 11.248 _cell_angle_alpha 90 _cell_angle_beta 95.84 _cell_angle_gamma 90 _cell_volume 3801.347 _exptl_crystal_density_diffrn 3.243 _symmetry_space_group_name_H-M 'A 1 a 1' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,-y,z' '1/2+x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Fe1 0.25000 0.46266 0.50000 0.00760 Fe2 0.24650 0.20013 0.29170 0.00735 Fe3 0.24680 0.22755 0.79350 0.00760 Fe4 0.24340 0.04173 0.27160 0.00760 Fe5 0.24560 0.05241 0.77030 0.00785 Fe6 0.24870 0.37474 0.27250 0.00874 Fe7 0.25170 0.38608 0.77190 0.00823 Fe8 0.25040 0.29595 0.03970 0.00811 Fe9 0.24010 0.12921 0.53770 0.00760 Ca1 0.58070 0.03760 0.82120 0.01229 Ca2 0.58200 0.17170 0.36700 0.00988 Ca3 0.57620 0.37370 0.83940 0.01153 Ca4 0.41550 0.28800 0.23190 0.01115 Ca5 0.41570 0.48580 0.68510 0.01381 Ca6 0.41250 0.15510 0.70900 0.01203 P1 0.10520 0.28630 0.18360 0.00671 O1 0.01980 0.28520 0.16860 0.01482 O2 0.13690 0.22060 0.25330 0.01229 O3 0.13820 0.34980 0.25490 0.01203 O4 0.14010 0.28630 0.06160 0.00735 P2 0.10540 0.46180 0.64590 0.00773 O5 0.01910 0.45780 0.62820 0.01343 O6 0.13510 0.52790 0.71480 0.01026 O7 0.13900 0.39880 0.71940 0.01026 O8 0.13980 0.46130 0.52350 0.01292 P3 0.10180 0.14400 0.68940 0.00709 O9 0.01620 0.14660 0.68000 0.01482 O10 0.13710 0.20820 0.76020 0.01292 O11 0.13260 0.07750 0.75470 0.01241 O12 0.13120 0.14440 0.56260 0.01444 P4 0.39320 0.46600 0.35480 0.00722 O13 0.47920 0.46910 0.36070 0.00937 O14 0.36290 0.39760 0.29180 0.00950 O15 0.35840 0.52900 0.28550 0.00950 O16 0.36540 0.46670 0.48200 0.00912 P5 0.38890 0.11920 0.39650 0.00735 O17 0.47390 0.11660 0.41650 0.01203 O18 0.36020 0.18630 0.32710 0.00836 O19 0.35680 0.05590 0.32050 0.01115 O20 0.35420 0.11860 0.51900 0.01102 P6 0.39430 0.30850 0.89550 0.00722 O21 0.48110 0.30980 0.90720 0.01039 O22 0.36280 0.24300 0.82550 0.01051 O23 0.36260 0.37360 0.82650 0.01203 O24 0.36380 0.30750 0.02090 0.00975 P7 0.20670 0.45900 0.01650 0.00709 O25 0.12300 0.44490 0.99050 0.01836 O26 0.24890 0.39930 0.09270 0.00431 O27 0.22860 0.52760 0.08800 0.01254 O28 0.24530 0.46370 0.89790 0.00760 P8 0.28710 0.12800 0.03700 0.00722 O29 0.37200 0.11900 0.05930 0.01786 O30 0.25010 0.06880 0.95870 0.01456 O31 0.25790 0.19540 0.97510 0.00975 O32 0.24720 0.12650 0.15570 0.01039 P9 0.28760 0.29420 0.53640 0.00760 O33 0.37240 0.28450 0.55600 0.01836 O34 0.25950 0.35810 0.45980 0.00785 O35 0.24780 0.23030 0.47260 0.01191 O36 0.25150 0.30140 0.65500 0.01241 O37 0.21370 0.11420 0.37090 0.00747 O38 0.27260 0.14520 0.71070 0.01039 O39 0.27710 0.28270 0.21430 0.00861 O40 0.22050 0.31370 0.87570 0.00595 O41 0.21910 0.46390 0.32500 0.00646 O42 0.27730 0.46500 0.66800 0.01026 Wat1 0.49900 0.26930 0.41210 0.01710 Wat2 0.48560 0.37890 0.65970 0.02330 Wat3 0.49810 0.06160 0.65050 0.01444 Wat4 0.49260 0.19280 0.18420 0.01887 Wat5 0.50220 0.47070 0.87480 0.01482 Wat6 0.48910 0.12220 0.89160 0.02292 Wat7 0.42750 0.45090 0.06280 0.02077 Wat8 0.57750 0.37980 0.48740 0.02761 Wat9 0.58120 0.21320 0.00800 0.03027