#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017004.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_9017004
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_04
;
_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            'Al3.197 Ca1.079 Ce2.921 Fe0.803 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                 116.221
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8996
_cell_length_b                   5.6759
_cell_length_c                   17.5154
_cell_volume                     793.715
_database_code_amcsd             0020004
_exptl_crystal_density_diffrn    4.511
_cod_data_source_file            inputs/fixed/downloads/05/05635.cif
_cod_data_source_block           05635
_cod_original_formula_sum        '(Ca1.079 Ce2.921) (Al3.197 Fe.803) Si5 O22 H2'
_cod_database_code               9017004
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 0.73123 0.25000 0.41010 0.94200 0.02190 Ca 0
CeA1 0.73123 0.25000 0.41010 0.05800 0.02190 Ce 0
CeA2 0.89131 0.25000 0.24962 0.97300 0.01652 Ce 0
CaA2 0.89131 0.25000 0.24962 0.02700 0.01652 Ca 0
CeA3 0.73919 0.25000 0.00967 0.94500 0.03120 Ce 0
CaA3 0.73919 0.25000 0.00967 0.05500 0.03120 Ca 0
CeA4 0.07848 0.75000 0.16564 0.94500 0.01576 Ce 0
CaA4 0.07848 0.75000 0.16564 0.05500 0.01576 Ca 0
AlM1 0.50000 0.50000 0.50000 0.99300 0.01200 Al 0
FeM1 0.50000 0.50000 0.50000 0.00700 0.01200 Fe 0
AlM2 0.48117 0.00050 0.20518 0.96800 0.01150 Al 0
FeM2 0.48117 0.00050 0.20518 0.03200 0.01150 Fe 0
FeM3 0.19571 0.75000 0.37678 0.73200 0.01880 Fe 0
AlM3 0.19571 0.75000 0.37678 0.26800 0.01880 Al 0
Si1 0.16180 0.25000 0.47706 1.00000 0.01290 Si 0
Si2 0.80580 0.75000 0.33585 1.00000 0.01140 Si 0
Si3 0.30470 0.25000 0.31268 1.00000 0.01000 Si 0
Si4 0.67020 0.75000 0.10335 1.00000 0.01210 Si 0
Si5 0.15530 0.25000 0.07728 1.00000 0.01020 Si 0
O1 0.26790 0.48820 0.48190 1.00000 0.01980 O 0
O2 0.17940 0.47760 0.28970 1.00000 0.01880 O 0
O3 0.69410 0.98700 0.29740 1.00000 0.01620 O 0
O4 0.44110 0.75000 0.42470 1.00000 0.01550 O 0
O5 0.45060 0.25000 0.41320 1.00000 0.01630 O 0
O6 0.41880 0.25000 0.25990 1.00000 0.01390 O 0
O7 -0.01820 0.25000 0.39970 1.00000 0.01730 O 0
O8 -0.04260 0.75000 0.31240 1.00000 0.03360 O 0
O9 0.87280 0.75000 0.43910 1.00000 0.02650 O 0
O-H10 0.55710 0.25000 0.16260 1.00000 0.01260 O 1
O11 0.40430 0.75000 0.24900 1.00000 0.01310 O 0
O12 0.53920 0.75000 0.14780 1.00000 0.01250 O 0
O13 0.26980 0.48940 0.11130 1.00000 0.01630 O 0
O14 0.79440 -0.02480 0.13220 1.00000 0.02000 O 0
O15 0.55370 0.67950 0.00370 0.50000 0.02200 O 0
O16 0.05930 0.25000 -0.02310 1.00000 0.04700 O 0
O17 0.02440 0.25000 0.11740 1.00000 0.03140 O 0
H1 0.47900 0.75000 0.33800 1.00000 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
;
2023-05-10T18:57:40+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 0020004
