#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017003.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_9017003
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: HU_02
;
_journal_name_full               'American Mineralogist'
_journal_page_first              157
_journal_page_last               169
_journal_volume                  99
_journal_year                    2014
_chemical_compound_source
'Hundholmen pegmatite, Tysfjord granite, Norway'
_chemical_formula_sum            'Al3.221 Ca1.072 Ce2.928 Fe0.779 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                 116.300
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9110
_cell_length_b                   5.6866
_cell_length_c                   17.5252
_cell_volume                     796.133
_database_code_amcsd             0020003
_exptl_crystal_density_diffrn    4.497
_cod_data_source_file            inputs/fixed/downloads/05/05634.cif
_cod_data_source_block           05634
_cod_original_formula_sum        '(Ca1.072 Ce2.928) (Al3.221 Fe.779) Si5 O22 H2'
_cod_database_code               9017003
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 0.73221 0.25000 0.40998 0.95900 0.01820 Ca 0
CeA1 0.73221 0.25000 0.40998 0.04100 0.01820 Ce 0
CeA2 0.89185 0.25000 0.24954 0.97900 0.01540 Ce 0
CaA2 0.89185 0.25000 0.24954 0.02100 0.01540 Ca 0
CeA3 0.73949 0.25000 0.00968 0.95800 0.03114 Ce 0
CaA3 0.73949 0.25000 0.00968 0.04200 0.03114 Ca 0
CeA4 0.07839 0.75000 0.16574 0.95000 0.01481 Ce 0
CaA4 0.07839 0.75000 0.16574 0.05000 0.01481 Ca 0
AlM1 0.50000 0.50000 0.50000 0.99100 0.01120 Al 0
FeM1 0.50000 0.50000 0.50000 0.00900 0.01120 Fe 0
AlM2 0.48133 0.00050 0.20530 0.97300 0.01130 Al 0
FeM2 0.48133 0.00050 0.20530 0.02700 0.01130 Fe 0
FeM3 0.19501 0.75000 0.37640 0.71600 0.01390 Fe 0
AlM3 0.19501 0.75000 0.37640 0.28400 0.01390 Al 0
Si1 0.16250 0.25000 0.47736 1.00000 0.01070 Si 0
Si2 0.80550 0.75000 0.33574 1.00000 0.01040 Si 0
Si3 0.30500 0.25000 0.31262 1.00000 0.00950 Si 0
Si4 0.66970 0.75000 0.10297 1.00000 0.01180 Si 0
Si5 0.15529 0.25000 0.07759 1.00000 0.00920 Si 0
O1 0.26740 0.49010 0.48240 1.00000 0.01650 O 0
O2 0.17930 0.47500 0.28970 1.00000 0.01630 O 0
O3 0.69430 -0.01300 0.29800 1.00000 0.01480 O 0
O4 0.44210 0.75000 0.42480 1.00000 0.01240 O 0
O5 0.44960 0.25000 0.41280 1.00000 0.01330 O 0
O6 0.41880 0.25000 0.26010 1.00000 0.01260 O 0
O7 -0.01660 0.25000 0.39670 1.00000 0.01520 O 0
O8 -0.04350 0.75000 0.31140 1.00000 0.02900 O 0
O9 0.87230 0.75000 0.43860 1.00000 0.02250 O 0
O-H10 0.55800 0.25000 0.16240 1.00000 0.01040 O 1
O11 0.40370 0.75000 0.24840 1.00000 0.01170 O 0
O12 0.53910 0.75000 0.14740 1.00000 0.01120 O 0
O13 0.26850 0.49070 0.11040 1.00000 0.01570 O 0
O14 0.79420 0.52430 0.13210 1.00000 0.02000 O 0
O15 0.54960 0.81770 0.00330 0.50000 0.02170 O 0
O16 0.06130 0.25000 -0.02290 1.00000 0.04190 O 0
O17 0.02330 0.25000 0.11640 1.00000 0.02940 O 0
H1 0.43400 0.75000 0.32500 1.00000 0.00400 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
;
2023-05-10T18:57:39+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 0020003
