#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017006.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_9017006
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
;
_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            'Al3.252 Ca1.105 Ce2.895 Fe0.748 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                 116.301
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.9039
_cell_length_b                   5.6785
_cell_length_c                   17.5039
_cell_volume                     793.394
_database_code_amcsd             0020006
_exptl_crystal_density_diffrn    4.495
_cod_data_source_file            inputs/fixed/downloads/05/05637.cif
_cod_data_source_block           05637
_cod_original_formula_sum        '(Ca1.105 Ce2.895) (Al3.252 Fe.748) Si5 O22 H2'
_cod_database_code               9017006
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 0.73253 0.25000 0.41004 0.97100 0.01670 Ca 0
CeA1 0.73253 0.25000 0.41004 0.02900 0.01670 Ce 0
CeA2 0.89172 0.25000 0.24944 0.97300 0.01466 Ce 0
CaA2 0.89172 0.25000 0.24944 0.02700 0.01466 Ca 0
CeA3 0.73964 0.25000 0.00971 0.95000 0.02963 Ce 0
CaA3 0.73964 0.25000 0.00971 0.05000 0.02963 Ca 0
CeA4 0.07827 0.75000 0.16571 0.94300 0.01393 Ce 0
CaA4 0.07827 0.75000 0.16571 0.05700 0.01393 Ca 0
AlM1 0.50000 0.50000 0.50000 0.99300 0.01010 Al 0
FeM1 0.50000 0.50000 0.50000 0.00700 0.01010 Fe 0
AlM2 0.48138 0.00031 0.20506 0.97300 0.01030 Al 0
FeM2 0.48138 0.00031 0.20506 0.02700 0.01030 Fe 0
FeM3 0.19564 0.75000 0.37645 0.68700 0.01400 Fe 0
AlM3 0.19564 0.75000 0.37645 0.31300 0.01400 Al 0
Si1 0.16227 0.25000 0.47723 1.00000 0.01030 Si 0
Si2 0.80569 0.75000 0.33580 1.00000 0.00940 Si 0
Si3 0.30475 0.25000 0.31276 1.00000 0.00900 Si 0
Si4 0.67013 0.75000 0.10315 1.00000 0.01130 Si 0
Si5 0.15495 0.25000 0.07761 1.00000 0.00890 Si 0
O1 0.26750 0.48980 0.48169 1.00000 0.01580 O 0
O2 0.18070 0.47570 0.28945 1.00000 0.01640 O 0
O3 0.69490 0.98670 0.29765 1.00000 0.01390 O 0
O4 0.44240 0.75000 0.42520 1.00000 0.01180 O 0
O5 0.45070 0.25000 0.41300 1.00000 0.01100 O 0
O6 0.42000 0.25000 0.25950 1.00000 0.01040 O 0
O7 -0.01590 0.25000 0.39720 1.00000 0.01500 O 0
O8 -0.04250 0.75000 0.31140 1.00000 0.02900 O 0
O9 0.87230 0.75000 0.43830 1.00000 0.02210 O 0
O-H10 0.55780 0.25000 0.16200 1.00000 0.01000 O 1
O11 0.40390 0.75000 0.24860 1.00000 0.01190 O 0
O12 0.53810 0.75000 0.14780 1.00000 0.00950 O 0
O13 0.26900 0.49030 0.11070 1.00000 0.01500 O 0
O14 0.79420 -0.02420 0.13243 1.00000 0.01950 O 0
O15 0.55130 0.68120 0.00340 0.50000 0.02150 O 0
O16 0.06190 0.25000 -0.02320 1.00000 0.04300 O 0
O17 0.02260 0.25000 0.11700 1.00000 0.02930 O 0
H1 0.44000 0.75000 0.32200 1.00000 0.02000 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
;
2023-05-10T18:57:41+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 0020006
