#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017008.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_9017008
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: ST2_02-450, annealed for 48 hours at 450 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source        'Stetind pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.229 Ca1.098 Ce2.902 Fe0.771 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                 116.710
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9002
_cell_length_b                   5.6304
_cell_length_c                   17.7324
_cell_volume                     793.781
_database_code_amcsd             0020008
_exptl_crystal_density_diffrn    4.499
_exptl_crystal_thermal_history   'annealed for 48 hours at 450 C'
_cod_data_source_file            inputs/fixed/downloads/05/05639.cif
_cod_data_source_block           05639
_cod_original_formula_sum        '(Ca1.098 Ce2.902) (Al3.229 Fe.771) Si5 O22 H2'
_cod_database_code               9017008
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 0.72680 0.25000 0.40752 0.96500 0.01660 Ca 0
CeA1 0.72680 0.25000 0.40752 0.03500 0.01660 Ce 0
CeA2 0.88481 0.25000 0.24952 0.97100 0.01379 Ce 0
CaA2 0.88481 0.25000 0.24952 0.02900 0.01379 Ca 0
CeA3 0.73652 0.25000 0.01121 0.95200 0.02915 Ce 0
CaA3 0.73652 0.25000 0.01121 0.04800 0.02915 Ca 0
CeA4 0.09081 0.75000 0.16334 0.94400 0.01527 Ce 0
CaA4 0.09081 0.75000 0.16334 0.05600 0.01527 Ca 0
AlM1 0.50000 0.50000 0.50000 0.96800 0.00980 Al 0
FeM1 0.50000 0.50000 0.50000 0.03200 0.00980 Fe 0
AlM2 0.47938 -0.00399 0.20399 0.96300 0.01030 Al 0
FeM2 0.47938 -0.00399 0.20399 0.03700 0.01030 Fe 0
FeM3 0.20443 0.75000 0.37397 0.66500 0.01110 Fe 0
AlM3 0.20443 0.75000 0.37397 0.33500 0.01110 Al 0
Si1 0.16127 0.25000 0.47477 1.00000 0.00820 Si 0
Si2 0.80490 0.75000 0.33735 1.00000 0.00870 Si 0
Si3 0.30815 0.25000 0.31380 1.00000 0.00800 Si 0
Si4 0.67490 0.75000 0.10428 1.00000 0.01070 Si 0
Si5 0.15468 0.25000 0.07526 1.00000 0.00900 Si 0
O1 0.26450 0.49440 0.47594 1.00000 0.01230 O 0
O2 0.18390 0.48050 0.29463 1.00000 0.01200 O 0
O3 0.69610 0.98930 0.29638 1.00000 0.01200 O 0
O4 0.44360 0.75000 0.42670 1.00000 0.01020 O 0
O5 0.45460 0.25000 0.41380 1.00000 0.00950 O 0
O6 0.41590 0.25000 0.25920 1.00000 0.00950 O 0
O7 -0.02060 0.25000 0.39790 1.00000 0.01390 O 0
O8 -0.03070 0.75000 0.32290 1.00000 0.01970 O 0
O9 0.85700 0.75000 0.43770 1.00000 0.02230 O 0
O-H10 0.55690 0.25000 0.16260 1.00000 0.00900 O 1
O-H11 0.40010 0.75000 0.24350 1.00000 0.01140 O 1
O12 0.54200 0.75000 0.14640 1.00000 0.01080 O 0
O13 0.26950 0.49100 0.10708 1.00000 0.01550 O 0
O14 0.79900 -0.02220 0.13450 1.00000 0.02060 O 0
O15 0.55970 0.67490 0.00570 0.50000 0.01800 O 0
O16 0.05900 0.25000 -0.02440 1.00000 0.04970 O 0
O17 0.02770 0.25000 0.11660 1.00000 0.03270 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
;
2023-05-10T18:57:42+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 0020008
