#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/37/9013783.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_9013783
loop_
_publ_author_name
'Krivovichev, S. V.'
'Armbruster, T.'
'Yakovenchuk, V. N.'
_publ_section_title
;
 The crystal structure of krivovichevite, Pb3[Al(OH)6](SO4)(OH)
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              153
_journal_page_last               158
_journal_paper_doi               10.3749/canmin.47.1.153
_journal_volume                  47
_journal_year                    2009
_chemical_compound_source
'Mt. Lepkhe-Nelm, Lovozero alkaline massif, Kola Peninsula, Russia'
_chemical_formula_sum            'Al H7 O11 Pb3 S'
_chemical_name_mineral           Krivovichevite
_space_group_IT_number           161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.742
_cell_length_b                   7.742
_cell_length_c                   32.082
_cell_volume                     1665.323
_database_code_amcsd             0006276
_exptl_crystal_density_diffrn    5.167
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Pb3 Al S (O11 H7)'
_cod_database_code               9013783
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Pb 0.01680 0.01410 0.01610 0.00830 0.00180 0.00120
Al 0.01200 0.01200 0.01200 0.00600 0.00000 0.00000
S 0.01400 0.01400 0.01500 0.00710 0.00000 0.00000
OH1 0.02400 0.01300 0.02400 0.01700 0.00300 0.00500
OH2 0.01700 0.01700 0.01400 0.00600 0.00000 0.00100
OH3 0.01700 0.01700 0.02200 0.00800 0.00000 0.00000
O4 0.02000 0.02000 0.02400 0.01000 0.00000 0.00000
O5 0.00900 0.01200 0.02600 0.00100 -0.00200 0.00600
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Pb 0.31619 0.27974 0.85506 0.01540 Pb 0
Al 0.00000 0.00000 0.94030 0.01200 Al 0
S 0.66667 0.33333 0.93590 0.01400 S 0
O-H1 -0.02210 0.18520 0.90330 0.01700 O 1
O-H2 0.03560 -0.17760 0.97610 0.01700 O 1
O-H3 0.00000 0.00000 0.82590 0.01900 O 1
O4 0.66667 0.33333 0.88940 0.02100 O 0
O5 0.55470 0.12310 0.95060 0.01700 O 0
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
;
2023-05-10T18:54:38+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 0006276
