#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017001.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_9017001
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_01
;
_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            'Al3.283 Ca1.119 Ce2.881 Fe0.717 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                 116.465
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9327
_cell_length_b                   5.6817
_cell_length_c                   17.5807
_cell_volume                     798.768
_database_code_amcsd             0020001
_exptl_crystal_density_diffrn    4.455
_cod_data_source_file            inputs/fixed/downloads/05/05632.cif
_cod_data_source_block           05632
_cod_original_formula_sum        '(Ca1.119 Ce2.881) (Al3.283 Fe.717) Si5 O22 H2'
_cod_database_code               9017001
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 0.73250 0.25000 0.40977 0.93400 0.02120 Ca 0
CeA1 0.73250 0.25000 0.40977 0.06600 0.02120 Ce 0
CeA2 0.89117 0.25000 0.24969 0.94900 0.01753 Ce 0
CaA2 0.89117 0.25000 0.24969 0.05100 0.01753 Ca 0
CeA3 0.73982 0.25000 0.00977 0.93800 0.03453 Ce 0
CaA3 0.73982 0.25000 0.00977 0.06200 0.03453 Ca 0
CeA4 0.07940 0.75000 0.16531 0.92800 0.01735 Ce 0
CaA4 0.07940 0.75000 0.16531 0.07200 0.01735 Ca 0
AlM1 0.50000 0.50000 0.50000 0.97700 0.01280 Al 0
FeM1 0.50000 0.50000 0.50000 0.02300 0.01280 Fe 0
AlM2 0.48129 0.00030 0.20515 0.96500 0.01220 Al 0
FeM2 0.48129 0.00030 0.20515 0.03500 0.01220 Fe 0
FeM3 0.19507 0.75000 0.37608 0.62400 0.01720 Fe 0
AlM3 0.19507 0.75000 0.37608 0.37600 0.01720 Al 0
Si1 0.16230 0.25000 0.47693 1.00000 0.01170 Si 0
Si2 0.80604 0.75000 0.33625 1.00000 0.01150 Si 0
Si3 0.30556 0.25000 0.31300 1.00000 0.01090 Si 0
Si4 0.67120 0.75000 0.10376 1.00000 0.01380 Si 0
Si5 0.15526 0.25000 0.07740 1.00000 0.01120 Si 0
O1 0.26700 0.49020 0.48140 1.00000 0.01980 O 0
O2 0.18120 0.47760 0.29045 1.00000 0.01770 O 0
O3 0.69470 0.98650 0.29786 1.00000 0.01700 O 0
O4 0.44220 0.75000 0.42530 1.00000 0.01400 O 0
O5 0.45040 0.25000 0.41360 1.00000 0.01470 O 0
O6 0.41880 0.25000 0.25970 1.00000 0.01270 O 0
O7 -0.01570 0.25000 0.39670 1.00000 0.01700 O 0
O8 -0.04000 0.75000 0.31410 1.00000 0.03450 O 0
O9 0.86850 0.75000 0.43880 1.00000 0.02600 O 0
O-H10 0.55760 0.25000 0.16310 1.00000 0.01180 O 1
O11 0.40370 0.75000 0.24830 1.00000 0.01430 O 0
O12 0.53950 0.75000 0.14760 1.00000 0.01270 O 0
O13 0.26970 0.48980 0.11050 1.00000 0.01680 O 0
O14 0.79450 -0.02340 0.13270 1.00000 0.02220 O 0
O15 0.55330 0.68410 0.00470 0.50000 0.02420 O 0
O16 0.06310 0.25000 -0.02300 1.00000 0.04910 O 0
O17 0.02350 0.25000 0.11670 1.00000 0.03410 O 0
H1 0.41700 0.75000 0.32800 1.00000 0.05000 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
;
2023-05-10T18:57:38+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 0020001
