#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016997.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_9016997
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: ST3_01
;
_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            'Al3.476 Ca1.211 Ce2.789 Fe0.524 H2 O22 Si5'
_chemical_name_mineral           Alnaperboeite-(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                 116.500
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9205
_cell_length_b                   5.6573
_cell_length_c                   17.5715
_cell_volume                     793.594
_database_code_amcsd             0019997
_exptl_crystal_density_diffrn    4.423
_cod_data_source_file            inputs/fixed/downloads/05/05628.cif
_cod_data_source_block           05628
_cod_original_formula_sum        '(Ca1.211 Ce2.789) (Al3.476 Fe.524) Si5 O22 H2'
_cod_database_code               9016997
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 0.73172 0.25000 0.40975 0.94700 0.02340 Ca 0
CeA1 0.73172 0.25000 0.40975 0.05300 0.02340 Ce 0
CeA2 0.89009 0.25000 0.24994 0.92600 0.02004 Ce 0
CaA2 0.89009 0.25000 0.24994 0.07400 0.02004 Ca 0
CeA3 0.73994 0.25000 0.01007 0.92300 0.03740 Ce 0
CaA3 0.73994 0.25000 0.01007 0.07700 0.03740 Ca 0
CeA4 0.08081 0.75000 0.16486 0.88700 0.01994 Ce 0
CaA4 0.08081 0.75000 0.16486 0.11300 0.01994 Ca 0
AlM1 0.50000 0.50000 0.50000 0.98600 0.01480 Al 0
FeM1 0.50000 0.50000 0.50000 0.01400 0.01480 Fe 0
AlM2 0.48239 -0.00010 0.20518 0.97200 0.01410 Al 0
FeM2 0.48239 -0.00010 0.20518 0.02800 0.01410 Fe 0
FeM3 0.19783 0.75000 0.37592 0.45400 0.01950 Fe 0
AlM3 0.19783 0.75000 0.37592 0.54600 0.01950 Al 0
Si1 0.16240 0.25000 0.47604 1.00000 0.01400 Si 0
Si2 0.80760 0.75000 0.33676 1.00000 0.01370 Si 0
Si3 0.30660 0.25000 0.31347 1.00000 0.01330 Si 0
Si4 0.67220 0.75000 0.10419 1.00000 0.01550 Si 0
Si5 0.15580 0.25000 0.07729 1.00000 0.01320 Si 0
O1 0.26590 0.49050 0.47890 1.00000 0.02110 O 0
O2 0.18290 0.47980 0.29170 1.00000 0.02170 O 0
O3 0.69640 0.98780 0.29680 1.00000 0.01960 O 0
O4 0.44240 0.75000 0.42440 1.00000 0.01460 O 0
O5 0.45260 0.25000 0.41410 1.00000 0.01490 O 0
O6 0.41890 0.25000 0.25960 1.00000 0.01520 O 0
O7 -0.01750 0.25000 0.39720 1.00000 0.02150 O 0
O8 -0.03320 0.75000 0.31950 1.00000 0.03850 O 0
O9 0.86630 0.75000 0.43910 1.00000 0.03190 O 0
O-H10 0.55690 0.25000 0.16250 1.00000 0.01280 O 1
O11 0.40480 0.75000 0.24750 1.00000 0.01740 O 0
O12 0.54100 0.75000 0.14710 1.00000 0.01440 O 0
O13 0.26980 0.49090 0.11060 1.00000 0.01870 O 0
O14 0.79670 -0.02370 0.13370 1.00000 0.02680 O 0
O15 0.55470 0.68220 0.00400 0.50000 0.03100 O 0
O16 0.06230 0.25000 -0.02360 1.00000 0.05300 O 0
O17 0.02460 0.25000 0.11760 1.00000 0.03870 O 0
H1 0.43300 0.75000 0.30900 1.00000 0.04000 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
;
2023-05-10T18:57:36+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 0019997
