#------------------------------------------------------------------------------ #$Date: 2023-05-10 18:44:19 +0100 (Wed, 10 May 2023) $ #$Revision: 283658 $ #$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017700.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_9017700 loop_ _publ_author_name 'Pekov, I. V.' 'Zubkova, N. V.' 'Belakovskiy, D. I.' 'Yapaskurt, V. O.' 'Vigasina, M. F.' 'Lykova, I. S.' 'Sidorov, E. G.' 'Pushcharovsky, D. Y.' _publ_section_title ; Chrysothallite K6Cu6Tl3+Cl17(OH)4*H2O, a new mineral species from the Tolbachik volcano, Kamchatka, Russia ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 365 _journal_page_last 376 _journal_volume 79 _journal_year 2015 _chemical_compound_source 'Tolbachik volcano, Kamchatka, Russia' _chemical_formula_sum 'Cl33.8 Cu11.376 H11.6 K12 O10 Tl1.884 Zn0.624' _chemical_name_mineral Chrysothallite _space_group_IT_number 139 _space_group_name_Hall '-I 4 2' _space_group_name_H-M_alt 'I 4/m m m' _symmetry_space_group_name_H-M 'I 4/m m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.3689 _cell_length_b 11.3689 _cell_length_c 26.207 _cell_volume 3387.304 _database_code_amcsd 0020698 _exptl_crystal_density_diffrn 2.930 _cod_data_source_file inputs/fixed/downloads/18/18607.cif _cod_data_source_block 18607 _cod_original_formula_sum 'K12 (Cu11.376 Zn.624) Tl1.884 Cl33.8 O10 H11.6' _cod_database_code 9017700 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,1/2+z -y,-x,z 1/2-y,1/2-x,1/2+z y,x,-z 1/2+y,1/2+x,1/2-z y,-x,-z 1/2+y,1/2-x,1/2-z -y,x,z 1/2-y,1/2+x,1/2+z x,-y,z 1/2+x,1/2-y,1/2+z -x,y,-z 1/2-x,1/2+y,1/2-z x,y,-z 1/2+x,1/2+y,1/2-z -x,-y,z 1/2-x,1/2-y,1/2+z y,x,z 1/2+y,1/2+x,1/2+z -y,-x,-z 1/2-y,1/2-x,1/2-z -y,x,-z 1/2-y,1/2+x,1/2-z y,-x,z 1/2+y,1/2-x,1/2+z -x,y,z 1/2-x,1/2+y,1/2+z x,-y,-z 1/2+x,1/2-y,1/2-z -x,-y,-z 1/2-x,1/2-y,1/2-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 K1 0.21040 0.21040 0.59487 1.00000 0.03890 K 0 K2 0.00000 0.00000 0.72070 1.00000 0.02260 K 0 K3 0.00000 0.50000 0.50000 1.00000 0.06900 K 0 Cu1 0.00000 0.50000 0.65620 0.94800 0.01700 Cu 0 Zn1 0.00000 0.50000 0.65620 0.05200 0.01700 Zn 0 Cu2 0.14638 0.64638 0.75000 0.94800 0.01660 Cu 0 Zn2 0.14638 0.64638 0.75000 0.05200 0.01660 Zn 0 Tl1 0.00000 0.00000 0.50000 0.88400 0.01940 Tl 0 Cl1 0.22980 0.00000 0.50000 0.95000 0.04000 Cl 0 Cl2 0.00000 0.00000 0.59410 1.00000 0.03300 Cl 0 Cl3 0.14940 0.50000 0.59848 1.00000 0.03220 Cl 0 Cl4 0.00000 0.25890 0.67703 1.00000 0.02310 Cl 0 Cl5 0.32190 0.32190 0.70693 1.00000 0.01900 Cl 0 Tl2 0.45600 0.45600 0.53020 0.12500 0.06200 Tl 0 Cl6a 0.37500 8.37500 8.50000 0.50000 0.09900 Cl 0 Cl6b 0.31350 0.31350 0.50000 0.50000 0.08400 Cl 0 O 0.00000 0.37690 0.78890 1.00000 0.01100 O 0 H 0.00000 0.31300 0.80900 0.95000 0.01300 H 0 Wat 0.50000 0.50000 0.61580 1.00000 0.06600 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 ; 2023-05-10T18:58:38+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0020698