#------------------------------------------------------------------------------ #$Date: 2023-05-11 15:31:43 +0300 (Thu, 11 May 2023) $ #$Revision: 283686 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004679.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_9004679 loop_ _publ_author_name 'Raudsepp, M.' 'Pani, E.' _publ_section_title ; The crystal structure of cobaltarthurite, CoFe2(AsO4)2(OH)2.4H2O: A Rietveld refinement ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 733 _journal_page_last 737 _journal_paper_doi 10.2113/gscanmin.40.2.733 _journal_volume 40 _journal_year 2002 _chemical_formula_sum 'As1.98 Ca0.02 Co0.59 Cu0.02 Fe2 H10 Mg0.27 Mn0.08 Ni0.02 O14 P0.01 S0.01' _chemical_name_mineral Cobaltarthurite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 94.277 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.2694 _cell_length_b 9.6790 _cell_length_c 5.5723 _cell_volume 552.330 _database_code_amcsd 0005772 _exptl_crystal_density_diffrn 3.221 _cod_original_formula_sum '(Co.59 Mg.27 Mn.08 Ni.02 Cu.02 Ca.02) Fe2 (As1.98 P.01 S.01) O14 H2' _cod_database_code 9004679 loop_ _space_group_symop_operation_xyz x,y,z x,1/2-y,1/2+z -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 _atom_site_type_symbol _atom_site_attached_hydrogens CoM(2) 0.00000 0.00000 0.00000 0.59000 0.00912 Co 0 MgM(2) 0.00000 0.00000 0.00000 0.27000 0.00912 Mg 0 MnM(2) 0.00000 0.00000 0.00000 0.08000 0.00912 Mn 0 NiM(2) 0.00000 0.00000 0.00000 0.02000 0.00912 Ni 0 CuM(2) 0.00000 0.00000 0.00000 0.02000 0.00912 Cu 0 CaM(2) 0.00000 0.00000 0.00000 0.02000 0.00912 Ca 0 FeM(1) 0.45540 0.13570 0.34050 1.00000 0.00431 Fe 0 AsT 0.29680 0.42930 0.32790 0.99000 0.00443 As 0 PT 0.29680 0.42930 0.32790 0.00500 0.00443 P 0 ST 0.29680 0.42930 0.32790 0.00500 0.00443 S 0 O(1) 0.39700 0.48800 0.11800 1.00000 0.00747 O 0 O(2) 0.36000 0.49100 0.59400 1.00000 0.00798 O 0 O(3) 0.14800 0.49400 0.24000 1.00000 0.01102 O 0 O(4) 0.30300 0.25300 0.32300 1.00000 0.00836 O 0 O-H 0.54000 0.22800 0.08000 1.00000 0.00773 O 1 OW(1) 0.12600 0.90900 0.29600 1.00000 0.01697 O 2 OW(2) 0.05000 0.19000 0.15000 1.00000 0.01849 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 9574 2023-05-10 09:00:05Z saulius ; 2023-05-10T18:49:28+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\