#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/69/9016996.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_9016996
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_09
;
_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            'Al3.433 Ca1.225 Ce2.775 Fe0.567 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                 116.517
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9310
_cell_length_b                   5.6574
_cell_length_c                   17.6000
_cell_volume                     795.713
_database_code_amcsd             0019996
_exptl_crystal_density_diffrn    4.410
_cod_data_source_file            inputs/fixed/downloads/05/05627.cif
_cod_data_source_block           05627
_cod_original_formula_sum        '(Ca1.225 Ce2.775) (Al3.433 Fe.567) Si5 O22 H2'
_cod_database_code               9016996
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 0.73170 0.25000 0.41031 0.94700 0.02530 Ca 0
CeA1 0.73170 0.25000 0.41031 0.05300 0.02530 Ce 0
CeA2 0.88957 0.25000 0.24985 0.92200 0.01981 Ce 0
CaA2 0.88957 0.25000 0.24985 0.07800 0.01981 Ca 0
CeA3 0.73976 0.25000 0.01017 0.91300 0.03620 Ce 0
CaA3 0.73976 0.25000 0.01017 0.08700 0.03620 Ca 0
CeA4 0.08087 0.75000 0.16464 0.88700 0.01985 Ce 0
CaA4 0.08087 0.75000 0.16464 0.11300 0.01985 Ca 0
AlM1 0.50000 0.50000 0.50000 0.97900 0.01500 Al 0
FeM1 0.50000 0.50000 0.50000 0.02100 0.01500 Fe 0
AlM2 0.48248 0.00020 0.20517 0.95100 0.01500 Al 0
FeM2 0.48248 0.00020 0.20517 0.04900 0.01500 Fe 0
FeM3 0.19880 0.75000 0.37601 0.44800 0.02170 Fe 0
AlM3 0.19880 0.75000 0.37601 0.55200 0.02170 Al 0
Si1 0.16200 0.25000 0.47562 1.00000 0.01410 Si 0
Si2 0.80840 0.75000 0.33730 1.00000 0.01310 Si 0
Si3 0.30690 0.25000 0.31357 1.00000 0.01180 Si 0
Si4 0.67220 0.75000 0.10404 1.00000 0.01580 Si 0
Si5 0.15610 0.25000 0.07737 1.00000 0.01320 Si 0
O1 0.26510 0.49140 0.47760 1.00000 0.02150 O 0
O2 0.18390 0.48090 0.29170 1.00000 0.02170 O 0
O3 0.69830 0.98700 0.29670 1.00000 0.01930 O 0
O4 0.44160 0.75000 0.42430 1.00000 0.01620 O 0
O5 0.45240 0.25000 0.41370 1.00000 0.01480 O 0
O6 0.41980 0.25000 0.26010 1.00000 0.01510 O 0
O7 -0.01880 0.25000 0.39780 1.00000 0.02270 O 0
O8 -0.03040 0.75000 0.32170 1.00000 0.03840 O 0
O9 0.86470 0.75000 0.43880 1.00000 0.03080 O 0
O-H10 0.55720 0.25000 0.16280 1.00000 0.01440 O 1
O11 0.40620 0.75000 0.24780 1.00000 0.01500 O 0
O12 0.54020 0.75000 0.14750 1.00000 0.01410 O 0
O13 0.27000 0.49000 0.11050 1.00000 0.01830 O 0
O14 0.79650 -0.02320 0.13350 1.00000 0.02500 O 0
O15 0.55700 0.68080 0.00420 0.50000 0.02900 O 0
O16 0.06330 0.25000 -0.02360 1.00000 0.05100 O 0
O17 0.02440 0.25000 0.11700 1.00000 0.04110 O 0
H1 0.41600 0.75000 0.29500 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
;
2023-05-10T18:57:36+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 0019996
