#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/52/9015271.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_9015271
loop_
_publ_author_name
'Mills, S. J.'
'Christy, A. G.'
'Kampf, A. R.'
'Housley, R. M.'
'Favreau, G.'
'Boulliard, J. C.'
'Bourgoin, V.'
_publ_section_title
;
 Zincalstibite-9R: the first nine-layer polytype with the layered double
 hydroxide structure-type
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1337
_journal_page_last               1345
_journal_paper_doi               10.1180/minmag.2012.076.5.01
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Monte Avanza mine, Udine Province, Italy'
_chemical_formula_sum            'Al2.46 Cu2.86 H36 O36 Sb3 Zn3.68'
_chemical_name_mineral           Zincalstibite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.340
_cell_length_b                   5.340
_cell_length_c                   88.01
_cell_volume                     2173.428
_database_code_amcsd             0019586
_exptl_crystal_density_diffrn    3.361
_cod_original_cell_volume        2173.427
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Zn3.68 Al2.46 Cu2.86 Sb3 (O36 H36)'
_cod_database_code               9015271
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
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
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-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_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
ZnM1 0.33333 0.66667 0.16667 0.70000 0.03600 Zn 0
AlM1 0.33333 0.66667 0.16667 0.30000 0.03600 Al 0
ZnM2 0.00000 0.00000 0.16691 0.76000 0.03600 Zn 0
AlM2 0.00000 0.00000 0.16691 0.24000 0.03600 Al 0
ZnM3 0.66667 0.33333 0.05575 0.73000 0.03600 Zn 0
AlM3 0.66667 0.33333 0.05575 0.27000 0.03600 Al 0
CuM4 0.00000 0.00000 0.05535 0.74000 0.03300 Cu 0
AlM4 0.00000 0.00000 0.05535 0.26000 0.03300 Al 0
CuM5 0.33333 0.66667 0.05548 0.69000 0.03100 Cu 0
AlM5 0.33333 0.66667 0.05548 0.31000 0.03100 Al 0
Sb1 0.00000 0.00000 0.11113 0.50000 0.04100 Sb 0
Sb2 0.66667 0.33333 -0.00001 0.50000 0.07500 Sb 0
Sb3 0.33333 0.66667 0.11114 0.50000 0.01800 Sb 0
O-H1 0.00300 0.33500 0.15519 1.00000 0.04300 O 1
O-H2 0.66400 -0.00300 0.06687 1.00000 0.05000 O 1
O-H3 0.66600 0.66700 0.04421 1.00000 0.04900 O 1
O-H4 0.19300 -0.14000 0.12495 0.50000 0.05900 O 1
O-H5 0.66800 0.86300 0.09753 0.50000 0.05900 O 1
O-H6 0.00000 0.52000 -0.01376 0.50000 0.06600 O 1
O-H4' 0.47900 0.01100 0.12440 0.25000 0.03600 O 1
O-H5' 0.53100 0.01400 0.09800 0.25000 0.04500 O 1
O-H6' 0.14300 0.81000 -0.01400 0.25000 0.03300 O 1
O-H4" 0.34200 0.15000 0.12460 0.25000 0.06800 O 1
O-H5" 0.80600 0.14800 0.09760 0.25000 0.06500 O 1
O-H6" 0.86000 0.66600 -0.01400 0.25000 0.04100 O 1
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
;
2023-05-10T18:55:56+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 0019586
