#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017002.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_9017002
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_03
;
_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            'Al3.23 Ca1.11 Ce2.89 Fe0.77 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                 116.396
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9313
_cell_length_b                   5.6608
_cell_length_c                   17.549
_cell_volume                     794.746
_database_code_amcsd             0020002
_exptl_crystal_density_diffrn    4.488
_cod_data_source_file            inputs/fixed/downloads/05/05633.cif
_cod_data_source_block           05633
_cod_original_formula_sum        '(Ca1.11 Ce2.89) (Al3.23 Fe.77) Si5 O22 H2'
_cod_database_code               9017002
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 0.73229 0.25000 0.40997 0.94400 0.02120 Ca 0
CeA1 0.73229 0.25000 0.40997 0.05600 0.02120 Ce 0
CeA2 0.89122 0.25000 0.24965 0.95800 0.01784 Ce 0
CaA2 0.89122 0.25000 0.24965 0.04200 0.01784 Ca 0
CeA3 0.74003 0.25000 0.00973 0.94400 0.03410 Ce 0
CaA3 0.74003 0.25000 0.00973 0.05600 0.03410 Ca 0
CeA4 0.07929 0.75000 0.16549 0.93200 0.01730 Ce 0
CaA4 0.07929 0.75000 0.16549 0.06800 0.01730 Ca 0
AlM1 0.50000 0.50000 0.50000 0.96600 0.01500 Al 0
FeM1 0.50000 0.50000 0.50000 0.03400 0.01500 Fe 0
AlM2 0.48153 0.00010 0.20524 0.96200 0.01330 Al 0
FeM2 0.48153 0.00010 0.20524 0.03800 0.01330 Fe 0
FeM3 0.19482 0.75000 0.37633 0.66000 0.01740 Fe 0
AlM3 0.19482 0.75000 0.37633 0.34000 0.01740 Al 0
Si1 0.16300 0.25000 0.47704 1.00000 0.01150 Si 0
Si2 0.80600 0.75000 0.33628 1.00000 0.01190 Si 0
Si3 0.30550 0.25000 0.31277 1.00000 0.01130 Si 0
Si4 0.67130 0.75000 0.10365 1.00000 0.01450 Si 0
Si5 0.15580 0.25000 0.07787 1.00000 0.01100 Si 0
O1 0.26740 0.48950 0.48170 1.00000 0.01850 O 0
O2 0.18150 0.47540 0.29030 1.00000 0.01800 O 0
O3 0.69410 0.98700 0.29770 1.00000 0.01730 O 0
O4 0.44090 0.75000 0.42490 1.00000 0.01520 O 0
O5 0.45040 0.25000 0.41350 1.00000 0.01300 O 0
O6 0.41850 0.25000 0.25990 1.00000 0.01390 O 0
O7 -0.01610 0.25000 0.39730 1.00000 0.01620 O 0
O8 -0.04180 0.75000 0.31370 1.00000 0.03380 O 0
O9 0.87070 0.75000 0.43890 1.00000 0.02660 O 0
O-H10 0.55830 0.25000 0.16220 1.00000 0.01080 O 1
O11 0.40260 0.75000 0.24820 1.00000 0.01440 O 0
O12 0.54080 0.75000 0.14770 1.00000 0.01390 O 0
O13 0.26960 0.49040 0.11040 1.00000 0.01740 O 0
O14 0.79390 -0.02490 0.13240 1.00000 0.02150 O 0
O15 0.55240 0.68120 0.00430 0.50000 0.02700 O 0
O16 0.06300 0.25000 -0.02300 1.00000 0.04900 O 0
O17 0.02410 0.25000 0.11660 1.00000 0.03630 O 0
H1 0.45900 0.75000 0.33200 1.00000 0.09000 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
;
2023-05-10T18:57:39+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 0020002
