#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016995.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_9016995
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: ST4_11
;
_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            'Al3.544 Ca1.303 Ce2.697 Fe0.456 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                 116.475
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9277
_cell_length_b                   5.6548
_cell_length_c                   17.5870
_cell_volume                     794.757
_database_code_amcsd             0019995
_exptl_crystal_density_diffrn    4.369
_cod_data_source_file            inputs/fixed/downloads/05/05626.cif
_cod_data_source_block           05626
_cod_original_formula_sum        '(Ca1.303 Ce2.697) Al3.544 Fe.456 Si5 O22 H2'
_cod_database_code               9016995
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 0.73220 0.25000 0.40969 0.94200 0.02290 Ca 0
CeA1 0.73220 0.25000 0.40969 0.05800 0.02290 Ce 0
CeA2 0.88965 0.25000 0.24991 0.89500 0.01979 Ce 0
CaA2 0.88965 0.25000 0.24991 0.10500 0.01979 Ca 0
CeA3 0.73978 0.25000 0.01013 0.88700 0.03750 Ce 0
CaA3 0.73978 0.25000 0.01013 0.11300 0.03750 Ca 0
CeA4 0.08128 0.75000 0.16453 0.85700 0.01982 Ce 0
CaA4 0.08128 0.75000 0.16453 0.14300 0.01982 Ca 0
AlM1 0.50000 0.50000 0.50000 1.00000 0.01370 Al 0
AlM2 0.48267 -0.00050 0.20505 0.97300 0.01320 Al 0
FeM2 0.48267 -0.00050 0.20505 0.02700 0.01320 Fe 0
AlM3 0.19880 0.75000 0.37557 0.59800 0.02070 Al 0
FeM3 0.19880 0.75000 0.37557 0.40200 0.02070 Fe 0
Si1 0.16270 0.25000 0.47554 1.00000 0.01350 Si 0
Si2 0.80840 0.75000 0.33735 1.00000 0.01280 Si 0
Si3 0.30720 0.25000 0.31363 1.00000 0.01220 Si 0
Si4 0.67230 0.75000 0.10427 1.00000 0.01600 Si 0
Si5 0.15640 0.25000 0.07730 1.00000 0.01190 Si 0
O1 0.26680 0.49260 0.47830 1.00000 0.02240 O 0
O2 0.18370 0.48020 0.29240 1.00000 0.02170 O 0
O3 0.69820 0.98640 0.29690 1.00000 0.01890 O 0
O4 0.44130 0.75000 0.42400 1.00000 0.01600 O 0
O5 0.45250 0.25000 0.41400 1.00000 0.01540 O 0
O6 0.41930 0.25000 0.26030 1.00000 0.01470 O 0
O7 -0.01720 0.25000 0.39690 1.00000 0.02180 O 0
O8 -0.03110 0.75000 0.32070 1.00000 0.03850 O 0
O9 0.86540 0.75000 0.43910 1.00000 0.03360 O 0
O-H10 0.55790 0.25000 0.16320 1.00000 0.01460 O 1
O-H11 0.40650 0.75000 0.24820 1.00000 0.01780 O 1
O12 0.53960 0.75000 0.14710 1.00000 0.01390 O 0
O13 0.27020 0.49050 0.11040 1.00000 0.01950 O 0
O14 0.79580 -0.02320 0.13340 1.00000 0.02670 O 0
O15 0.55500 0.68260 0.00470 0.50000 0.03100 O 0
O16 0.06260 0.25000 -0.02320 1.00000 0.05600 O 0
O17 0.02350 0.25000 0.11630 1.00000 0.04280 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
;
2023-05-10T18:57:35+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 0019995
