#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017005.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_9017005
loop_
_publ_author_name
'Bonazzi, P.'
'Lepore, G. O.'
'Bindi, L.'
'Chopin, C.'
'Husdal, T. A.'
'Medenbach, O.'
_publ_section_title
;
 Perboeite-(Ce) and alnaperboeite-(Ce), two new members of the epidote-tornebohmite
 polysomatic series: Chemistry, structure, dehydrogenation, and clue for a
 sodian epidote end-member
 Sample ID: HU_01
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'Hundholmen pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.15 Ca1.092 Ce2.908 Fe0.85 H2 O22 Si5'
_chemical_name_mineral           Perboeite-(Ce)
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 116.240
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8950
_cell_length_b                   5.6827
_cell_length_c                   17.5044
_cell_volume                     793.626
_database_code_amcsd             0020005
_exptl_crystal_density_diffrn    4.512
_cod_data_source_file            inputs/fixed/downloads/05/05636.cif
_cod_data_source_block           05636
_cod_original_formula_sum        '(Ca1.092 Ce2.908) (Al3.15 Fe.85) Si5 O22 H2'
_cod_database_code               9017005
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-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
CaA1 0.73290 0.25000 0.41004 0.96400 0.01800 Ca 0
CeA1 0.73290 0.25000 0.41004 0.03600 0.01800 Ce 0
CeA2 0.89190 0.25000 0.24953 0.97400 0.01674 Ce 0
CaA2 0.89190 0.25000 0.24953 0.02600 0.01674 Ca 0
CeA3 0.74007 0.25000 0.00964 0.95200 0.03220 Ce 0
CaA3 0.74007 0.25000 0.00964 0.04800 0.03220 Ca 0
CeA4 0.07839 0.75000 0.16573 0.94600 0.01624 Ce 0
CaA4 0.07839 0.75000 0.16573 0.05400 0.01624 Ca 0
AlM1 0.50000 0.50000 0.50000 0.95200 0.01400 Al 0
FeM1 0.50000 0.50000 0.50000 0.04800 0.01400 Fe 0
AlM2 0.48120 -0.00050 0.20501 0.97000 0.01160 Al 0
FeM2 0.48120 -0.00050 0.20501 0.03000 0.01160 Fe 0
FeM3 0.19448 0.75000 0.37652 0.74200 0.01620 Fe 0
AlM3 0.19448 0.75000 0.37652 0.25800 0.01620 Al 0
Si1 0.16200 0.25000 0.47756 1.00000 0.01180 Si 0
Si2 0.80510 0.75000 0.33553 1.00000 0.01120 Si 0
Si3 0.30510 0.25000 0.31258 1.00000 0.00970 Si 0
Si4 0.67020 0.75000 0.10310 1.00000 0.01240 Si 0
Si5 0.15490 0.25000 0.07757 1.00000 0.01090 Si 0
O1 0.26730 0.49020 0.48230 1.00000 0.01680 O 0
O2 0.18010 0.47560 0.28930 1.00000 0.01560 O 0
O3 0.69410 -0.01250 0.29830 1.00000 0.01610 O 0
O4 0.44080 0.75000 0.42530 1.00000 0.01370 O 0
O5 0.44870 0.25000 0.41260 1.00000 0.01160 O 0
O6 0.41810 0.25000 0.25910 1.00000 0.00910 O 0
O7 -0.01500 0.25000 0.39760 1.00000 0.01570 O 0
O8 -0.04220 0.75000 0.31170 1.00000 0.03210 O 0
O9 0.87260 0.75000 0.43840 1.00000 0.02580 O 0
O-H10 0.55720 0.25000 0.16260 1.00000 0.01080 O 1
O-H11 0.40350 0.75000 0.24990 1.00000 0.01220 O 1
O12 0.54140 0.75000 0.14850 1.00000 0.01380 O 0
O13 0.26780 0.48960 0.11020 1.00000 0.01560 O 0
O14 0.79340 0.52540 0.13160 1.00000 0.02110 O 0
O15 0.54990 0.81900 0.00430 0.50000 0.02500 O 0
O16 0.06410 0.25000 -0.02230 1.00000 0.04100 O 0
O17 0.02190 0.25000 0.11690 1.00000 0.03430 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
;
2023-05-10T18:57:40+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 0020005
