#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/33/9013302.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_9013302
loop_
_publ_author_name
'Merlino, S.'
'Bonaccorsi, E.'
'Grabezhev, A. I.'
'Zadov, A. E.'
'Pertsev, N. N.'
'Chukanov, N. V.'
_publ_section_title
;
 Fukalite: An example of an OD structure with two-dimensional disorder
;
_journal_name_full               'American Mineralogist'
_journal_page_first              323
_journal_page_last               333
_journal_paper_doi               10.2138/am.2009.3049
_journal_volume                  94
_journal_year                    2009
_chemical_compound_source        'Gumeshevsk skarn, Central Urals, Russia'
_chemical_formula_sum            'C H4 Ca4 O11 Si2'
_chemical_name_mineral           Fukalite
_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                 109.15
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.573
_cell_length_b                   23.364
_cell_length_c                   11.544
_cell_volume                     1929.516
_database_code_amcsd             0004836
_exptl_crystal_density_diffrn    2.813
_cod_original_formula_sum        'Ca4 Si2 C O11 H4'
_cod_database_code               9013302
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_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Ca1 0.43390 0.04360 0.12470 0.01200 Ca 0
Ca1A 0.93910 0.04370 0.12370 0.01200 Ca 0
Ca4 0.31110 -0.04520 0.37340 0.01200 Ca 0
Ca4A 0.81120 -0.04570 0.37370 0.01300 Ca 0
Ca2 0.27680 -0.30940 0.30370 0.01500 Ca 0
Ca2A 0.77760 -0.30910 0.30740 0.01400 Ca 0
Ca3 0.59570 -0.19320 0.43980 0.01400 Ca 0
Ca3A 0.09630 -0.19290 0.44350 0.01400 Ca 0
Si1 0.47430 -0.08600 0.12370 0.01400 Si 0
Si1A 0.89980 -0.08630 0.12570 0.01400 Si 0
Si2 0.39460 -0.21790 0.12180 0.01500 Si 0
Si2A 0.97980 -0.21820 0.12740 0.01500 Si 0
C1 0.31170 0.08160 0.37640 0.01000 C 0
C1A 0.81490 0.07960 0.37610 0.01100 C 0
O1 0.11920 0.05060 -0.00490 0.01400 O 0
O1A 0.62670 0.04890 -0.00370 0.01300 O 0
O2 0.49150 -0.04800 0.24290 0.01300 O 0
O2A 0.00140 -0.04730 0.24360 0.01300 O 0
O3 0.36570 0.05150 0.47740 0.01600 O 0
O3A 0.86320 0.04960 0.47730 0.01600 O 0
O4 0.26160 0.05380 0.27400 0.01700 O 0
O4A 0.76080 0.05180 0.27350 0.01600 O 0
O5 0.31640 0.13530 0.37920 0.02000 O 0
O5A 0.81430 0.13320 0.37860 0.02100 O 0
O6 0.53350 -0.24210 0.24570 0.01900 O 0
O6A -0.02460 -0.24320 0.25420 0.01900 O 0
O7 0.39670 -0.24130 -0.00670 0.01900 O 0
O7A 0.84110 -0.24090 0.00170 0.01900 O 0
O8 0.18650 -0.24140 0.12460 0.01900 O 0
O8A 0.68800 -0.10110 0.12750 0.02100 O 0
O9 0.38080 -0.14790 0.12360 0.02000 O 0
O9A 0.99520 -0.14820 0.13110 0.02000 O 0
O-H1 0.30910 -0.14430 0.37360 0.01300 O 1
O-H1A 0.81740 -0.14370 0.37840 0.01300 O 1
O-H2 0.44340 0.14230 0.12980 0.01300 O 1
O-H2A 0.93470 0.14340 0.12420 0.01400 O 1
H1 0.27630 -0.15030 0.29970 0.05000 H 0
H1A 0.77350 -0.15090 0.29730 0.05000 H 0
H2 0.39700 0.15090 0.05160 0.05000 H 0
H2A 0.89840 0.14790 0.04500 0.05000 H 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
;
2023-05-10T18:54:22+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 0004836
