#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017007.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_9017007
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_02-350, annealed for 48 hours at 350 C
;
_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            'Al3.273 Ca1.115 Ce2.885 Fe0.727 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                 116.399
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9044
_cell_length_b                   5.6650
_cell_length_c                   17.5261
_cell_volume                     791.885
_database_code_amcsd             0020007
_exptl_crystal_density_diffrn    4.497
_exptl_crystal_thermal_history   'annealed for 48 hours at 350 C'
_cod_data_source_file            inputs/fixed/downloads/05/05638.cif
_cod_data_source_block           05638
_cod_original_formula_sum        '(Ca1.115 Ce2.885) (Al3.273 Fe.727) Si5 O22 H2'
_cod_database_code               9017007
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 0.73097 0.25000 0.40952 0.96900 0.01670 Ca 0
CeA1 0.73097 0.25000 0.40952 0.03100 0.01670 Ce 0
CeA2 0.89003 0.25000 0.24934 0.96700 0.01453 Ce 0
CaA2 0.89003 0.25000 0.24934 0.03300 0.01453 Ca 0
CeA3 0.73897 0.25000 0.01002 0.94900 0.02951 Ce 0
CaA3 0.73897 0.25000 0.01002 0.05100 0.02951 Ca 0
CeA4 0.08032 0.75000 0.16496 0.93800 0.01478 Ce 0
CaA4 0.08032 0.75000 0.16496 0.06200 0.01478 Ca 0
AlM1 0.50000 0.50000 0.50000 0.98300 0.01030 Al 0
FeM1 0.50000 0.50000 0.50000 0.01700 0.01030 Fe 0
AlM2 0.48102 -0.00068 0.20474 0.98300 0.00990 Al 0
FeM2 0.48102 -0.00068 0.20474 0.01700 0.00990 Fe 0
FeM3 0.19811 0.75000 0.37572 0.67600 0.01360 Fe 0
AlM3 0.19811 0.75000 0.37572 0.32400 0.01360 Al 0
Si1 0.16199 0.25000 0.47648 1.00000 0.00990 Si 0
Si2 0.80607 0.75000 0.33617 1.00000 0.00920 Si 0
Si3 0.30586 0.25000 0.31298 1.00000 0.00900 Si 0
Si4 0.67081 0.75000 0.10328 1.00000 0.01140 Si 0
Si5 0.15510 0.25000 0.07744 1.00000 0.00920 Si 0
O1 0.26630 0.49100 0.48012 1.00000 0.01560 O 0
O2 0.18170 0.47760 0.29112 1.00000 0.01510 O 0
O3 0.69490 0.98750 0.29716 1.00000 0.01370 O 0
O4 0.44280 0.75000 0.42520 1.00000 0.01190 O 0
O5 0.45170 0.25000 0.41340 1.00000 0.01130 O 0
O6 0.41810 0.25000 0.25960 1.00000 0.01100 O 0
O7 -0.01770 0.25000 0.39700 1.00000 0.01480 O 0
O8 -0.03920 0.75000 0.31380 1.00000 0.02750 O 0
O9 0.86780 0.75000 0.43850 1.00000 0.02530 O 0
O-H10 0.55740 0.25000 0.16260 1.00000 0.01080 O 1
O11 0.40380 0.75000 0.24770 1.00000 0.01260 O 0
O12 0.54020 0.75000 0.14720 1.00000 0.01050 O 0
O13 0.26920 0.49110 0.11027 1.00000 0.01500 O 0
O14 0.79540 -0.02460 0.13280 1.00000 0.01880 O 0
O15 0.55350 0.67890 0.00440 0.50000 0.01970 O 0
O16 0.06150 0.25000 -0.02320 1.00000 0.04810 O 0
O17 0.02460 0.25000 0.11750 1.00000 0.02930 O 0
H1 0.41400 0.75000 0.31300 1.00000 0.10000 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
;
2023-05-10T18:57:41+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 0020007
