#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/02/9000221.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_9000221
loop_
_publ_author_name
'Dollase, W. A.'
_publ_section_title
;
 Refinement of the crystal structures of epidote, allanite and hancockite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              447
_journal_page_last               464
_journal_volume                  56
_journal_year                    1971
_chemical_formula_sum            'Al1.83 Ca1.26 Ce0.74 Fe1.17 H O13 Si3'
_chemical_name_mineral           Allanite-(Ce)
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.77
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.927
_cell_length_b                   5.761
_cell_length_c                   10.150
_cell_volume                     473.973
_database_code_amcsd             0000227
_exptl_crystal_density_diffrn    3.939
_cod_original_formula_sum        'Ca1.26 Ce.74 Si3 Al1.83 Fe1.17 O13 H'
_cod_database_code               9000221
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
Ca1 0.75850 0.75000 0.15170 1.00000 0.01267 Ca 0
Ce2 0.59360 0.75000 0.42860 0.74000 0.00887 Ce 0
Ca2 0.59360 0.75000 0.42860 0.26000 0.00887 Ca 0
Si1 0.33890 0.75000 0.03690 1.00000 0.00887 Si 0
Si2 0.68660 0.25000 0.27990 1.00000 0.00887 Si 0
Si3 0.18800 0.75000 0.32400 1.00000 0.00760 Si 0
Al1 0.00000 0.00000 0.00000 0.66000 0.00760 Al 0
Fe1 0.00000 0.00000 0.00000 0.34000 0.00760 Fe 0
Al2 0.00000 0.00000 0.50000 1.00000 0.00760 Al 0
Fe3 0.30300 0.25000 0.21480 0.83000 0.01140 Fe 0
Al3 0.30300 0.25000 0.21480 0.17000 0.01140 Al 0
O1 0.23390 0.98920 0.02630 1.00000 0.01646 O 0
O2 0.31090 0.96790 0.36300 1.00000 0.01393 O 0
O3 0.79620 0.01440 0.33760 1.00000 0.01267 O 0
O4 0.05610 0.25000 0.13060 1.00000 0.01520 O 0
O5 0.04940 0.75000 0.15290 1.00000 0.01520 O 0
O6 0.06740 0.75000 0.41190 1.00000 0.01140 O 0
O7 0.50700 0.75000 0.17790 1.00000 0.01267 O 0
O8 0.53960 0.25000 0.33140 1.00000 0.01900 O 0
O9 0.61340 0.25000 0.10370 1.00000 0.02153 O 0
O-H10 0.08580 0.25000 0.42800 1.00000 0.01520 O 1
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
;
2023-05-10T18:46:00+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 0000227
