#------------------------------------------------------------------------------ #$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $ #$Revision: 120115 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014633.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_9014633 loop_ _publ_author_name 'Hatert, F.' 'Baijot, M.' 'Philippo, S.' 'Wouters, J.' _publ_section_title ; Qingheiite-(Fe2+), Na2Fe2+MgAl(PO4)3, a new phosphate mineral from the Sebastiao Cristino pegmatite, Minas Gerais, Brazil ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 459 _journal_page_last 467 _journal_volume 22 _journal_year 2010 _chemical_compound_source 'the Sebastiao Cristino pegmatite, Minas Gerais, Brazil' _chemical_formula_sum 'Al1.85 Fe2.958 Mg0.928 Mn Na2.362 O24 P6' _chemical_name_mineral Qingheiite-(Fe2+) _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 114.43 _cell_angle_gamma 90 _cell_length_a 11.910 _cell_length_b 12.383 _cell_length_c 6.372 _cell_volume 855.614 _database_code_amcsd 0018317 _exptl_crystal_density_diffrn 3.558 _[local]_cod_chemical_formula_sum_orig 'Na2.362 Mn Fe2.958 Al1.85 Mg.928 P6 O24' _cod_database_code 9014633 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-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 NaX(2) 0.00050 -0.01720 0.24830 0.57300 0.03170 MnX(1a) 0.50000 0.00000 0.00000 1.00000 0.01100 NaX(1b) 0.50000 0.00000 0.50000 0.95200 0.02060 FeM(1) 0.00083 0.26084 0.26527 0.86800 0.00990 NaM(1) 0.00083 0.26084 0.26527 0.13200 0.00990 AlM(2a) 0.28215 -0.33551 0.36006 0.92500 0.00750 FeM(2a) 0.28215 -0.33551 0.36006 0.07500 0.00750 FeM(2b) 0.22407 -0.14767 0.62912 0.53600 0.00770 MgM(2b) 0.22407 -0.14767 0.62912 0.46400 0.00770 P(1) 0.00633 -0.28560 0.23900 1.00000 0.00710 P(2a) 0.23910 -0.09798 0.11758 1.00000 0.00800 P(2b) 0.24058 0.11455 0.64754 1.00000 0.00770 O(1a) 0.44940 -0.28280 0.51560 1.00000 0.01090 O(1b) 0.45500 -0.71090 0.05080 1.00000 0.01000 O(2a) 0.11070 -0.35110 0.22000 1.00000 0.01360 O(2b) 0.08280 -0.62770 0.74350 1.00000 0.01210 O(3a) 0.31890 -0.32640 0.08730 1.00000 0.01170 O(3b) 0.33950 -0.65480 0.61300 1.00000 0.01180 O(4a) 0.12570 0.41180 0.35130 1.00000 0.01160 O(4b) 0.11890 -0.39980 0.77630 1.00000 0.01110 O(5a) 0.23680 -0.16760 0.31660 1.00000 0.01340 O(5b) 0.22260 -0.81480 0.83120 1.00000 0.01110 O(6a) 0.31690 -0.48650 0.38110 1.00000 0.01590 O(6b) 0.32240 -0.49380 0.87760 1.00000 0.01510 _journal_paper_doi 10.1127/0935-1221/2010/0022-2030