#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017009.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_9017009
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_02-550, annealed for 48 hours at 550 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            'Al3.233 Ca1.11 Ce2.89 Fe0.767 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                 116.752
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9031
_cell_length_b                   5.62900
_cell_length_c                   17.7392
_cell_volume                     793.853
_database_code_amcsd             0020009
_exptl_crystal_density_diffrn    4.493
_exptl_crystal_thermal_history   'annealed for 48 hours at 550 C'
_cod_data_source_file            inputs/fixed/downloads/05/05640.cif
_cod_data_source_block           05640
_cod_original_formula_sum        '(Ca1.11 Ce2.89) (Al3.233 Fe.767) Si5 O22 H2'
_cod_database_code               9017009
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 0.72644 0.25000 0.40741 0.96900 0.01600 Ca 0
CeA1 0.72644 0.25000 0.40741 0.03100 0.01600 Ce 0
CeA2 0.88418 0.25000 0.24972 0.96600 0.01323 Ce 0
CaA2 0.88418 0.25000 0.24972 0.03400 0.01323 Ca 0
CeA3 0.73559 0.25000 0.01139 0.95200 0.02843 Ce 0
CaA3 0.73559 0.25000 0.01139 0.04800 0.02843 Ca 0
CeA4 0.09199 0.75000 0.16330 0.94100 0.01477 Ce 0
CaA4 0.09199 0.75000 0.16330 0.05900 0.01477 Ca 0
AlM1 0.50000 0.50000 0.50000 0.96500 0.00860 Al 0
FeM1 0.50000 0.50000 0.50000 0.03500 0.00860 Fe 0
AlM2 0.47891 -0.00422 0.20385 0.96800 0.00920 Al 0
FeM2 0.47891 -0.00422 0.20385 0.03200 0.00920 Fe 0
FeM3 0.20467 0.75000 0.37367 0.66800 0.01010 Fe 0
AlM3 0.20467 0.75000 0.37367 0.33200 0.01010 Al 0
Si1 0.16126 0.25000 0.47463 1.00000 0.00750 Si 0
Si2 0.80479 0.75000 0.33773 1.00000 0.00800 Si 0
Si3 0.30797 0.25000 0.31365 1.00000 0.00730 Si 0
Si4 0.67562 0.75000 0.10478 1.00000 0.01050 Si 0
Si5 0.15427 0.25000 0.07459 1.00000 0.00860 Si 0
O1 0.26390 0.49410 0.47565 1.00000 0.01140 O 0
O2 0.18330 0.48060 0.29446 1.00000 0.01180 O 0
O3 0.69620 0.98880 0.29625 1.00000 0.01200 O 0
O4 0.44400 0.75000 0.42690 1.00000 0.00840 O 0
O5 0.45490 0.25000 0.41390 1.00000 0.00900 O 0
O6 0.41470 0.25000 0.25860 1.00000 0.00930 O 0
O7 -0.02130 0.25000 0.39760 1.00000 0.01230 O 0
O8 -0.03040 0.75000 0.32330 1.00000 0.01890 O 0
O9 0.85690 0.75000 0.43810 1.00000 0.02150 O 0
O-H10 0.55750 0.25000 0.16298 1.00000 0.00770 O 1
O-H11 0.39880 0.75000 0.24240 1.00000 0.01180 O 1
O12 0.54280 0.75000 0.14660 1.00000 0.00920 O 0
O13 0.26900 0.49020 0.10657 1.00000 0.01460 O 0
O14 0.79970 -0.02240 0.13532 1.00000 0.01940 O 0
O15 0.55870 0.67290 0.00590 0.50000 0.01730 O 0
O16 0.05990 0.25000 -0.02470 1.00000 0.04720 O 0
O17 0.02770 0.25000 0.11650 1.00000 0.03280 O 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
;
2023-05-10T18:57:42+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 0020009
