#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016999.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_9016999
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_10
;
_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            'Al3.418 Ca1.146 Ce2.854 Fe0.582 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                 116.470
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9222
_cell_length_b                   5.6650
_cell_length_c                   17.5690
_cell_volume                     794.920
_database_code_amcsd             0019999
_exptl_crystal_density_diffrn    4.449
_cod_data_source_file            inputs/fixed/downloads/05/05630.cif
_cod_data_source_block           05630
_cod_original_formula_sum        '(Ca1.146 Ce2.854) (Al3.418 Fe.582) Si5 O22 H2'
_cod_database_code               9016999
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 0.73193 0.25000 0.40999 0.93600 0.02330 Ca 0
CeA1 0.73193 0.25000 0.40999 0.06400 0.02330 Ce 0
CeA2 0.88997 0.25000 0.24990 0.94300 0.01881 Ce 0
CaA2 0.88997 0.25000 0.24990 0.05700 0.01881 Ca 0
CeA3 0.73956 0.25000 0.01001 0.94100 0.03600 Ce 0
CaA3 0.73956 0.25000 0.01001 0.05900 0.03600 Ca 0
CeA4 0.08058 0.75000 0.16494 0.90600 0.01876 Ce 0
CaA4 0.08058 0.75000 0.16494 0.09400 0.01876 Ca 0
AlM1 0.50000 0.50000 0.50000 0.98200 0.01460 Al 0
FeM1 0.50000 0.50000 0.50000 0.01800 0.01460 Fe 0
AlM2 0.48200 0.00000 0.20504 0.97800 0.01240 Al 0
FeM2 0.48200 0.00000 0.20504 0.02200 0.01240 Fe 0
FeM3 0.19768 0.75000 0.37633 0.52000 0.02040 Fe 0
AlM3 0.19768 0.75000 0.37633 0.48000 0.02040 Al 0
Si1 0.16220 0.25000 0.47608 1.00000 0.01340 Si 0
Si2 0.80720 0.75000 0.33686 1.00000 0.01290 Si 0
Si3 0.30630 0.25000 0.31346 1.00000 0.01140 Si 0
Si4 0.67180 0.75000 0.10387 1.00000 0.01440 Si 0
Si5 0.15620 0.25000 0.07744 1.00000 0.01180 Si 0
O1 0.26600 0.49010 0.47890 1.00000 0.02040 O 0
O2 0.18240 0.47830 0.29180 1.00000 0.02040 O 0
O3 0.69630 0.98700 0.29720 1.00000 0.01810 O 0
O4 0.44210 0.75000 0.42450 1.00000 0.01390 O 0
O5 0.45120 0.25000 0.41380 1.00000 0.01620 O 0
O6 0.42010 0.25000 0.26020 1.00000 0.01400 O 0
O7 -0.01860 0.25000 0.39760 1.00000 0.01900 O 0
O8 -0.03520 0.75000 0.31830 1.00000 0.03690 O 0
O9 0.86490 0.75000 0.43870 1.00000 0.03020 O 0
O-H10 0.55700 0.25000 0.16220 1.00000 0.01290 O 1
O11 0.40480 0.75000 0.24800 1.00000 0.01400 O 0
O12 0.54040 0.75000 0.14740 1.00000 0.01360 O 0
O13 0.26950 0.48980 0.11040 1.00000 0.01760 O 0
O14 0.79490 -0.02420 0.13320 1.00000 0.02250 O 0
O15 0.55510 0.68390 0.00420 0.50000 0.02420 O 0
O16 0.06280 0.25000 -0.02250 1.00000 0.05000 O 0
O17 0.02410 0.25000 0.11680 1.00000 0.03820 O 0
H1 0.46500 0.75000 0.33200 1.00000 0.03000 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 0019999
