#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016998.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_9016998
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: NE_01
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'Nedre Eivollen pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.395 Ca1.21 Ce2.79 Fe0.605 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                 116.677
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9546
_cell_length_b                   5.6675
_cell_length_c                   17.652
_cell_volume                     800.482
_database_code_amcsd             0019998
_exptl_crystal_density_diffrn    4.395
_cod_data_source_file            inputs/fixed/downloads/05/05629.cif
_cod_data_source_block           05629
_cod_original_formula_sum        '(Ca1.21 Ce2.79) (Al3.395 Fe.605) Si5 O22 H2'
_cod_database_code               9016998
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 0.73210 0.25000 0.40986 0.91800 0.02960 Ca 0
CeA1 0.73210 0.25000 0.40986 0.08200 0.02960 Ce 0
CeA2 0.88953 0.25000 0.25023 0.91000 0.02480 Ce 0
CaA2 0.88953 0.25000 0.25023 0.09000 0.02480 Ca 0
CeA3 0.73973 0.25000 0.01002 0.92100 0.04410 Ce 0
CaA3 0.73973 0.25000 0.01002 0.07900 0.04410 Ca 0
CeA4 0.08213 0.75000 0.16457 0.87700 0.02530 Ce 0
CaA4 0.08213 0.75000 0.16457 0.12300 0.02530 Ca 0
AlM1 0.50000 0.50000 0.50000 0.96700 0.01900 Al 0
FeM1 0.50000 0.50000 0.50000 0.03300 0.01900 Fe 0
AlM2 0.48230 -0.00040 0.20513 0.95000 0.01860 Al 0
FeM2 0.48230 -0.00040 0.20513 0.05000 0.01860 Fe 0
FeM3 0.19790 0.75000 0.37598 0.47200 0.02570 Fe 0
AlM3 0.19790 0.75000 0.37598 0.52800 0.02570 Al 0
Si1 0.16280 0.25000 0.47619 1.00000 0.01660 Si 0
Si2 0.80780 0.75000 0.33724 1.00000 0.01650 Si 0
Si3 0.30680 0.25000 0.31369 1.00000 0.01540 Si 0
Si4 0.67280 0.75000 0.10417 1.00000 0.01900 Si 0
Si5 0.15640 0.25000 0.07705 1.00000 0.01600 Si 0
O1 0.26670 0.49020 0.47940 1.00000 0.02590 O 0
O2 0.18440 0.47940 0.29240 1.00000 0.02490 O 0
O3 0.69570 0.98750 0.29680 1.00000 0.02190 O 0
O4 0.44120 0.75000 0.42450 1.00000 0.01750 O 0
O5 0.45260 0.25000 0.41360 1.00000 0.02120 O 0
O6 0.42030 0.25000 0.26050 1.00000 0.01660 O 0
O7 -0.01630 0.25000 0.39830 1.00000 0.02640 O 0
O8 -0.02880 0.75000 0.32310 1.00000 0.04000 O 0
O9 0.86430 0.75000 0.43830 1.00000 0.03600 O 0
O-H10 0.55680 0.25000 0.16280 1.00000 0.01720 O 1
O11 0.40400 0.75000 0.24710 1.00000 0.01810 O 0
O12 0.54230 0.75000 0.14770 1.00000 0.02050 O 0
O13 0.27000 0.48980 0.11010 1.00000 0.02150 O 0
O14 0.79570 -0.02360 0.13330 1.00000 0.02970 O 0
O15 0.55390 0.68580 0.00300 0.50000 0.03400 O 0
O16 0.06330 0.25000 -0.02320 1.00000 0.05700 O 0
O17 0.02620 0.25000 0.11590 1.00000 0.04600 O 0
H1 0.43800 0.75000 0.31600 1.00000 0.06000 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
;
2023-05-10T18:57:37+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 0019998
