#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017000.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_9017000
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: ST4_02
;
_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            'Al3.374 Ca1.108 Ce2.892 Fe0.626 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                 116.321
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9165
_cell_length_b                   5.6754
_cell_length_c                   17.5253
_cell_volume                     794.916
_database_code_amcsd             0020000
_exptl_crystal_density_diffrn    4.471
_cod_data_source_file            inputs/fixed/downloads/05/05631.cif
_cod_data_source_block           05631
_cod_original_formula_sum        '(Ca1.108 Ce2.892) (Al3.374 Fe.626) Si5 O22 H2'
_cod_database_code               9017000
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 0.73232 0.25000 0.40993 0.97300 0.01980 Ca 0
CeA1 0.73232 0.25000 0.40993 0.02700 0.01980 Ce 0
CeA2 0.89058 0.25000 0.24976 0.96900 0.01699 Ce 0
CaA2 0.89058 0.25000 0.24976 0.03100 0.01699 Ca 0
CeA3 0.73944 0.25000 0.00990 0.95200 0.03223 Ce 0
CaA3 0.73944 0.25000 0.00990 0.04800 0.03223 Ca 0
CeA4 0.07896 0.75000 0.16537 0.94400 0.01680 Ce 0
CaA4 0.07896 0.75000 0.16537 0.05600 0.01680 Ca 0
AlM1 0.50000 0.50000 0.50000 0.99500 0.01320 Al 0
FeM1 0.50000 0.50000 0.50000 0.00500 0.01320 Fe 0
AlM2 0.48144 -0.00010 0.20512 0.98500 0.01190 Al 0
FeM2 0.48144 -0.00010 0.20512 0.01500 0.01190 Fe 0
FeM3 0.19617 0.75000 0.37628 0.59100 0.01650 Fe 0
AlM3 0.19617 0.75000 0.37628 0.40900 0.01650 Al 0
Si1 0.16220 0.25000 0.47653 1.00000 0.01290 Si 0
Si2 0.80640 0.75000 0.33609 1.00000 0.01250 Si 0
Si3 0.30540 0.25000 0.31315 1.00000 0.01180 Si 0
Si4 0.67020 0.75000 0.10339 1.00000 0.01420 Si 0
Si5 0.15490 0.25000 0.07762 1.00000 0.01100 Si 0
O1 0.26720 0.49090 0.48050 1.00000 0.01870 O 0
O2 0.18130 0.47620 0.29070 1.00000 0.02010 O 0
O3 0.69530 0.98660 0.29750 1.00000 0.01690 O 0
O4 0.44230 0.75000 0.42450 1.00000 0.01560 O 0
O5 0.45120 0.25000 0.41320 1.00000 0.01340 O 0
O6 0.41870 0.25000 0.25960 1.00000 0.01300 O 0
O7 -0.01640 0.25000 0.39720 1.00000 0.01770 O 0
O8 -0.03820 0.75000 0.31430 1.00000 0.03190 O 0
O9 0.86980 0.75000 0.43830 1.00000 0.02790 O 0
O-H10 0.55700 0.25000 0.16220 1.00000 0.01090 O 1
O11 0.40360 0.75000 0.24870 1.00000 0.01380 O 0
O12 0.53870 0.75000 0.14730 1.00000 0.01140 O 0
O13 0.26870 0.49030 0.11020 1.00000 0.01720 O 0
O14 0.79380 -0.02450 0.13280 1.00000 0.02250 O 0
O15 0.55390 0.67980 0.00450 0.50000 0.02600 O 0
O16 0.06260 0.25000 -0.02350 1.00000 0.04910 O 0
O17 0.02340 0.25000 0.11700 1.00000 0.03310 O 0
H1 0.43800 0.75000 0.32300 1.00000 0.08000 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
;
2023-05-10T18:57:38+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 0020000
