#------------------------------------------------------------------------------ #$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $ #$Revision: 292100 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/63/9016330.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_9016330 loop_ _publ_author_name 'Hawthorne, F. C.' 'Simmons, W. B.' _publ_section_title ; The crystal structure of zigrasite, MgZr(PO4)2(H2O)4, a heteropolyhedral framework structure ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 567 _journal_page_last 575 _journal_paper_doi 10.1180/minmag.2010.074.3.567 _journal_volume 74 _journal_year 2010 _chemical_compound_source 'Newry, Oxford County, Maine, USA' _chemical_formula_sum 'H8 Mg O12 P2 Zr' _chemical_name_mineral Zigrasite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.348 _cell_angle_beta 91.534 _cell_angle_gamma 90.512 _cell_length_a 5.3049 _cell_length_b 9.3372 _cell_length_c 9.6282 _cell_formula_units_Z 2 _cell_volume 472.790 _database_code_amcsd 0014605 _exptl_crystal_density_diffrn 2.652 _cod_original_formula_sum 'Zr P2 Mg O12 H8' _cod_database_code 9016330 loop_ _space_group_symop_operation_xyz x,y,z -x,-y,-z 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 Zr 0.00537 0.00899 0.00943 -0.00084 -0.00038 0.00079 P(1) 0.01040 0.01440 0.01370 -0.00100 -0.00050 0.00160 P(2) 0.01020 0.01320 0.01330 -0.00130 -0.00030 0.00140 Mg(1) 0.01260 0.02900 0.01390 -0.00300 -0.00100 0.00300 Mg(2) 0.01790 0.02420 0.01680 -0.00020 -0.00170 0.00040 O(1) 0.02250 0.02090 0.02800 -0.00040 0.00060 0.00730 O(2) 0.01730 0.02720 0.01400 0.00200 -0.00050 0.00100 O(3) 0.01650 0.02170 0.02050 0.00550 0.00250 0.00260 O(4) 0.01590 0.02540 0.02540 -0.00620 -0.00350 -0.00140 O(5) 0.01690 0.02330 0.02480 0.00350 0.00400 -0.00030 O(6) 0.01360 0.02860 0.01450 -0.00320 -0.00090 0.00430 O(7) 0.01620 0.02220 0.02130 -0.00560 -0.00320 0.00210 O(8) 0.02140 0.01440 0.02470 -0.00350 -0.00420 0.00540 O(9) 0.01600 0.03560 0.02180 -0.00260 0.00060 0.00140 O(10) 0.02980 0.03050 0.03330 -0.00920 -0.00130 0.00640 O(11) 0.02210 0.03120 0.03000 0.00120 0.00390 0.00560 O(12) 0.03540 0.03090 0.02700 0.00950 -0.00310 0.00180 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Zr 0.25362 0.74773 0.49040 0.00794 P(1) 0.26500 0.45008 0.68108 0.01290 P(2) 0.23232 0.06111 0.32252 0.01230 Mg(1) 0.00000 0.00000 0.00000 0.01850 Mg(2) 0.50000 0.50000 0.00000 0.01990 O(1) 0.31390 0.59030 0.61810 0.02340 O(2) 0.24020 0.48460 0.83890 0.01970 O(3) 0.48450 0.34580 0.64750 0.01950 O(4) 0.02200 0.37650 0.61760 0.02280 O(5) 0.00480 0.15460 0.36860 0.02190 O(6) 0.25390 0.05570 0.16410 0.01880 O(7) 0.47200 0.12730 0.39590 0.02010 O(8) 0.19090 -0.09290 0.36000 0.02000 O(9) 0.27100 0.87010 0.89350 0.02470 O(10) 0.13770 0.16310 0.89470 0.03100 O(11) 0.23050 0.39420 0.11490 0.02750 O(12) 0.34670 0.68780 0.08190 0.03130 H(1) 0.43600 0.91200 0.87700 0.08400 H(2) 0.20300 0.81900 0.80500 0.08400 H(3) 0.13500 0.26000 0.94700 0.08400 H(4) 0.11200 0.15600 0.79300 0.08400 H(5) 0.07500 0.44900 0.13300 0.08400 H(6) 0.27300 0.36000 0.20500 0.08400 H(7) 0.32000 0.76400 0.02200 0.08400 H(8) 0.42000 0.71700 0.17600 0.08400 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0014605