#------------------------------------------------------------------------------ #$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $ #$Revision: 1071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/9008294.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9008294 loop_ _publ_author_name 'Catti, M.' 'Franchini-Angela M' 'Ivaldi, G.' _publ_section_title ; A case of polytypism in hydrated oxysalts: the crystal structure of Mg3(PO4)2*22H2O-II Locality: synthetic ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 53 _journal_page_last 64 _journal_volume 155 _journal_year 1981 _chemical_formula_sum 'H44 Mg3 O30 P2' _chemical_name_mineral Cattiite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.15 _cell_angle_beta 89.72 _cell_angle_gamma 119.49 _cell_length_a 6.937 _cell_length_b 6.932 _cell_length_c 16.132 _cell_volume 666.568 _exptl_crystal_density_diffrn 1.642 _[local]_cod_data_source_file cifdata.txt _[local]_cod_data_source_block 'global_10091' _[local]_cod_chemical_formula_sum_orig 'Mg3 P2 O30 H44' _cod_database_code 9008294 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Mg1 0.00000 0.50000 0.00000 Mg2 0.64830 0.25100 0.34371 P 0.00310 0.96320 0.24028 O1 0.97390 0.92930 0.33690 O2 0.14700 0.21650 0.20770 O3 0.11730 0.83720 0.21370 O4 0.77370 0.87350 0.20560 Ow1 0.77650 0.31620 0.10550 Ow2 0.17030 0.77710 0.05820 Ow3 0.20450 0.38620 0.04720 Ow4 0.74730 0.06840 0.42540 Ow5 0.76130 0.50820 0.41160 Ow6 0.96860 0.41240 0.28550 Ow7 0.57210 0.41650 0.24040 Ow8 0.34080 0.14840 0.40780 Ow9 0.50200 0.96720 0.28550 Ow10 0.64500 0.81680 0.04880 Ow11 0.27860 0.52800 0.41500 H1 0.72200 0.35100 0.13400 H2 0.75600 0.19500 0.13000 H3 0.13000 0.79000 0.10700 H4 0.23700 0.89500 0.03300 H5 0.19000 0.32800 0.09800 H6 0.24900 0.32400 0.02200 H7 0.82000 0.01800 0.40200 H8 0.71700 0.02100 0.47000 H9 0.85000 0.65500 0.38800 H10 0.76200 0.50400 0.45900 H11 0.00000 0.52400 0.26400 H12 0.03800 0.35200 0.25700 H13 0.43200 0.35600 0.23200 H14 0.62900 0.55200 0.23700 H15 0.20700 0.05900 0.38400 H16 0.33200 0.26000 0.41200 H17 0.58800 0.93300 0.25600 H18 0.38400 0.93200 0.25900 H19 0.51900 0.74700 0.05500 H20 0.69200 0.84300 0.09500 H21 0.36100 0.65500 0.39300 H22 0.17400 0.48900 0.39000 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 Mg1 0.02696 0.02507 0.01593 0.01304 -0.00189 -0.00288 Mg2 0.01924 0.01810 0.01734 0.00886 -0.00063 -0.00202 P 0.01544 0.01697 0.01606 0.00823 -0.00150 -0.00351 O1 0.02533 0.01772 0.02146 0.00899 0.00000 -0.00010 O2 0.02152 0.03419 0.02775 0.01380 -0.00519 -0.01110 O3 0.02406 0.02279 0.02402 0.01393 -0.00024 -0.00519 O4 0.02406 0.02152 0.01773 0.00962 -0.00175 -0.00380 Ow1 0.06585 0.02405 0.02274 0.01393 0.00505 -0.00380 Ow2 0.05952 0.06205 0.02402 0.04939 -0.00126 0.00000 Ow3 0.04811 0.04051 0.02659 0.02152 0.01010 -0.00125 Ow4 0.02278 0.03546 0.04047 0.01645 -0.00631 -0.01773 Ow5 0.02278 0.02405 0.02274 0.01138 0.00160 -0.00303 Ow6 0.04811 0.02279 0.01773 0.00759 0.00000 -0.00505 Ow7 0.02152 0.02279 0.02775 0.00759 -0.00481 0.00163 Ow8 0.02660 0.02152 0.03032 0.01266 0.00505 0.00250 Ow9 0.06205 0.05951 0.02146 0.05066 0.00757 0.00759 Ow10 0.03292 0.04179 0.02904 0.01645 -0.00379 -0.00380 Ow11 0.03925 0.03926 0.02659 0.01645 -0.00883 -0.00505