#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/70/9017011.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_9017011
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_02-750, annealed for 48 hours at 750 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            'Al3.232 Ca1.091 Ce2.909 Fe0.768 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                 116.952
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.8936
_cell_length_b                   5.6189
_cell_length_c                   17.7550
_cell_volume                     790.889
_database_code_amcsd             0020011
_exptl_crystal_density_diffrn    4.518
_exptl_crystal_thermal_history   'annealed for 48 hours at 750 C'
_cod_data_source_file            inputs/fixed/downloads/05/05642.cif
_cod_data_source_block           05642
_cod_original_formula_sum        '(Ca1.091 Ce2.909) (Al3.232 Fe.768) Si5 O22 H2'
_cod_database_code               9017011
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 0.72579 0.25000 0.40754 0.98300 0.01310 Ca 0
CeA1 0.72579 0.25000 0.40754 0.01700 0.01310 Ce 0
CeA2 0.88310 0.25000 0.25025 0.96700 0.01253 Ce 0
CaA2 0.88310 0.25000 0.25025 0.03300 0.01253 Ca 0
CeA3 0.73345 0.25000 0.01178 0.97100 0.02701 Ce 0
CaA3 0.73345 0.25000 0.01178 0.02900 0.02701 Ca 0
CeA4 0.09424 0.75000 0.16332 0.95400 0.01457 Ce 0
CaA4 0.09424 0.75000 0.16332 0.04600 0.01457 Ca 0
AlM1 0.50000 0.50000 0.50000 0.94700 0.00760 Al 0
FeM1 0.50000 0.50000 0.50000 0.05300 0.00760 Fe 0
AlM2 0.47817 -0.00480 0.20360 0.96300 0.00780 Al 0
FeM2 0.47817 -0.00480 0.20360 0.03700 0.00780 Fe 0
FeM3 0.20512 0.75000 0.37322 0.64100 0.00830 Fe 0
AlM3 0.20512 0.75000 0.37322 0.35900 0.00830 Al 0
Si1 0.16111 0.25000 0.47426 1.00000 0.00660 Si 0
Si2 0.80462 0.75000 0.33805 1.00000 0.00700 Si 0
Si3 0.30750 0.25000 0.31344 1.00000 0.00610 Si 0
Si4 0.67717 0.75000 0.10549 1.00000 0.00970 Si 0
Si5 0.15369 0.25000 0.07333 1.00000 0.00760 Si 0
O1 0.26340 0.49390 0.47511 1.00000 0.00920 O 0
O2 0.18230 0.48110 0.29390 1.00000 0.00910 O 0
O3 0.69570 0.98890 0.29645 1.00000 0.01020 O 0
O4 0.44380 0.75000 0.42720 1.00000 0.00700 O 0
O5 0.45390 0.25000 0.41340 1.00000 0.00680 O 0
O6 0.41350 0.25000 0.25810 1.00000 0.00910 O 0
O7 -0.02180 0.25000 0.39740 1.00000 0.01090 O 0
O8 -0.03040 0.75000 0.32380 1.00000 0.01540 O 0
O9 0.85550 0.75000 0.43810 1.00000 0.01840 O 0
O-H10 0.55800 0.25000 0.16330 1.00000 0.00790 O 1
O-H11 0.39670 0.75000 0.24130 1.00000 0.00960 O 1
O12 0.54320 0.75000 0.14650 1.00000 0.00870 O 0
O13 0.26880 0.49060 0.10508 1.00000 0.01460 O 0
O14 0.80130 -0.02270 0.13623 1.00000 0.01810 O 0
O15 0.56180 0.67100 0.00720 0.50000 0.01590 O 0
O16 0.06070 0.25000 -0.02650 1.00000 0.04690 O 0
O17 0.02730 0.25000 0.11450 1.00000 0.03660 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 0020011
