#------------------------------------------------------------------------------ #$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $ #$Revision: 283850 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015986.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_9015986 loop_ _publ_author_name 'Ross, M.' 'Evans, H. T.' _publ_section_title ; Studies of the torbernite minerals (I): The crystal structure of abernathyite and the structurally related compounds NH4(UO2AsO4).3H2O and K(H3O)(UO2AsO4)2.6H2O ; _journal_name_full 'American Mineralogist' _journal_page_first 1578 _journal_page_last 1602 _journal_volume 49 _journal_year 1964 _chemical_compound_source 'Fuemrol No. 2 mine, Temple Mountain, Emery County, Utah, USA' _chemical_formula_sum 'As H6 K O9 U' _chemical_name_mineral Abernathyite _space_group_IT_number 130 _symmetry_space_group_name_Hall '-P 4a 2ac' _symmetry_space_group_name_H-M 'P 4/n c c :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.176 _cell_length_b 7.176 _cell_length_c 18.126 _cell_volume 933.398 _database_code_amcsd 0000130 _exptl_crystal_density_diffrn 3.573 _cod_original_sg_symbol_H-M 'P 4/n c c' _cod_original_formula_sum '(K U) As O9 H6' _cod_database_code 9015986 loop_ _space_group_symop_operation_xyz x,y,z 1/2-y,1/2-x,1/2+z 1/2+y,1/2+x,1/2-z 1/2+y,-x,-z 1/2-y,x,z x,1/2-y,1/2+z -x,1/2+y,1/2-z 1/2+x,1/2+y,-z 1/2-x,1/2-y,z y,x,1/2+z -y,-x,1/2-z -y,1/2+x,-z y,1/2-x,z 1/2-x,y,1/2+z 1/2+x,-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 _atom_site_type_symbol _atom_site_attached_hydrogens K 0.16500 0.98760 0.31540 0.25000 0.04699 K 0 U 0.25000 0.25000 0.05140 1.00000 0.02406 U 0 As 0.75000 0.25000 0.00000 1.00000 0.02330 As 0 Oa 0.25000 0.25000 0.15150 1.00000 0.03787 O 0 Ob 0.25000 0.25000 0.95750 1.00000 0.03141 O 0 Oc 0.69630 0.07290 0.44330 1.00000 0.03483 O 0 Watd 0.16500 0.98760 0.31540 0.75000 0.04699 O 2 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9562 2023-05-06 06:02:25Z saulius ; 2023-05-14T12:29:59+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; 2 'Saulius Gra\