#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017010.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_9017010
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_02-650, annealed for 48 hours at 650 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            'Al3.234 Ca1.098 Ce2.902 Fe0.766 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                 116.815
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8979
_cell_length_b                   5.6235
_cell_length_c                   17.7310
_cell_volume                     791.808
_database_code_amcsd             0020010
_exptl_crystal_density_diffrn    4.509
_exptl_crystal_thermal_history   'annealed for 48 hours at 650 C'
_cod_data_source_file            inputs/fixed/downloads/05/05641.cif
_cod_data_source_block           05641
_cod_original_formula_sum        '(Ca1.098 Ce2.902) (Al3.234 Fe.766) Si5 O22 H2'
_cod_database_code               9017010
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 0.72593 0.25000 0.40731 0.96900 0.01540 Ca 0
CeA1 0.72593 0.25000 0.40731 0.03100 0.01540 Ce 0
CeA2 0.88360 0.25000 0.24997 0.96500 0.01345 Ce 0
CaA2 0.88360 0.25000 0.24997 0.03500 0.01345 Ca 0
CeA3 0.73457 0.25000 0.01157 0.95900 0.02828 Ce 0
CaA3 0.73457 0.25000 0.01157 0.04100 0.02828 Ca 0
CeA4 0.09327 0.75000 0.16328 0.94700 0.01517 Ce 0
CaA4 0.09327 0.75000 0.16328 0.05300 0.01517 Ca 0
AlM1 0.50000 0.50000 0.50000 0.95700 0.00840 Al 0
FeM1 0.50000 0.50000 0.50000 0.04300 0.00840 Fe 0
AlM2 0.47861 -0.00454 0.20368 0.97700 0.00850 Al 0
FeM2 0.47861 -0.00454 0.20368 0.02300 0.00850 Fe 0
FeM3 0.20510 0.75000 0.37351 0.67700 0.00990 Fe 0
AlM3 0.20510 0.75000 0.37351 0.32300 0.00990 Al 0
Si1 0.16117 0.25000 0.47445 1.00000 0.00760 Si 0
Si2 0.80488 0.75000 0.33795 1.00000 0.00810 Si 0
Si3 0.30771 0.25000 0.31347 1.00000 0.00670 Si 0
Si4 0.67627 0.75000 0.10507 1.00000 0.01010 Si 0
Si5 0.15405 0.25000 0.07393 1.00000 0.00830 Si 0
O1 0.26370 0.49470 0.47528 1.00000 0.01070 O 0
O2 0.18250 0.48090 0.29410 1.00000 0.01120 O 0
O3 0.69560 0.98840 0.29618 1.00000 0.01170 O 0
O4 0.44420 0.75000 0.42720 1.00000 0.00790 O 0
O5 0.45440 0.25000 0.41320 1.00000 0.00890 O 0
O6 0.41460 0.25000 0.25870 1.00000 0.00890 O 0
O7 -0.02220 0.25000 0.39700 1.00000 0.01290 O 0
O8 -0.03050 0.75000 0.32350 1.00000 0.01660 O 0
O9 0.85530 0.75000 0.43770 1.00000 0.02100 O 0
O-H10 0.55770 0.25000 0.16310 1.00000 0.00880 O 1
O-H11 0.39750 0.75000 0.24180 1.00000 0.01200 O 1
O12 0.54330 0.75000 0.14640 1.00000 0.00870 O 0
O13 0.26840 0.49070 0.10568 1.00000 0.01440 O 0
O14 0.79970 -0.02210 0.13550 1.00000 0.01950 O 0
O15 0.56100 0.67120 0.00700 0.50000 0.01640 O 0
O16 0.05980 0.25000 -0.02540 1.00000 0.04770 O 0
O17 0.02770 0.25000 0.11530 1.00000 0.03360 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
;
2023-05-10T18:57:43+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 0020010
