#------------------------------------------------------------------------------
#$Date: 2023-05-28 16:36:49 +0300 (Sun, 28 May 2023) $
#$Revision: 284046 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/38/9003872.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_9003872
loop_
_publ_author_name
'Lavina, B.'
'Carbonin, S.'
'Russo, U.'
'Tumiati, S.'
_publ_section_title
;
 The crystal structure of dissakisite-(La) and structural variations
 after annealing of radiation damage
 Sample: DISS3 annealed 700 C for 3 hours
;
_journal_name_full               'American Mineralogist'
_journal_page_first              104
_journal_page_last               110
_journal_paper_doi               10.2138/am.2006.1721
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum
;Al1.836 Ca1.195 Ce0.262 Cr0.148 Er0.001 Fe0.404 Ga0.001 Gd0.001 H La0.315
 Mg0.622 Mn0.009 Na0.002 Nd0.038 Ni0.01 O13 P0.009 Pr0.019 Sc0.002 Si2.97
 Sm0.002 Sr0.01 Th0.09 Ti0.03 U0.003 V0.008 Zn0.015
;
_chemical_name_mineral           Dissakisite-(La)
_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                 115.16
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.931
_cell_length_b                   5.699
_cell_length_c                   10.182
_cell_volume                     469.072
_database_code_amcsd             0003996
_exptl_crystal_density_diffrn    3.903
_exptl_crystal_thermal_history   'annealed 700 C for 3 hours'
_cod_original_formula_sum
;Ca1.195 Th.09 Fe.404 La.315 Mn.009 U.003 Na.002 Er.001 Ce.262 Nd.038 Pr.019
 Sr.01 Sm.002 Gd.001 Al1.836 Cr.148 Ti.03 V.008 Sc.002 Ga.001 Mg.622 Zn.015
 Ni.01 Si2.97 P.009 O13 H
;
_cod_database_code               9003872
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 0.75676 0.75000 0.15098 0.79200 0.01441 Ca 0
ThA1 0.75676 0.75000 0.15098 0.09000 0.01441 Th 0
FeA1 0.75676 0.75000 0.15098 0.05300 0.01441 Fe 0
LaA1 0.75676 0.75000 0.15098 0.05000 0.01441 La 0
MnA1 0.75676 0.75000 0.15098 0.00900 0.01441 Mn 0
UA1 0.75676 0.75000 0.15098 0.00300 0.01441 U 0
NaA1 0.75676 0.75000 0.15098 0.00200 0.01441 Na 0
ErA1 0.75676 0.75000 0.15098 0.00100 0.01441 Er 0
CaA2 0.59815 0.75000 0.42772 0.40300 0.01512 Ca 0
LaA2 0.59815 0.75000 0.42772 0.26500 0.01512 La 0
CeA2 0.59815 0.75000 0.42772 0.26200 0.01512 Ce 0
NdA2 0.59815 0.75000 0.42772 0.03800 0.01512 Nd 0
PrA2 0.59815 0.75000 0.42772 0.01900 0.01512 Pr 0
SrA2 0.59815 0.75000 0.42772 0.01000 0.01512 Sr 0
SmA2 0.59815 0.75000 0.42772 0.00200 0.01512 Sm 0
GdA2 0.59815 0.75000 0.42772 0.00100 0.01512 Gd 0
AlM1 0.00000 0.00000 0.00000 0.81300 0.00884 Al 0
CrM1 0.00000 0.00000 0.00000 0.14800 0.00884 Cr 0
TiM1 0.00000 0.00000 0.00000 0.03000 0.00884 Ti 0
VM1 0.00000 0.00000 0.00000 0.00800 0.00884 V 0
ScM1 0.00000 0.00000 0.00000 0.00200 0.00884 Sc 0
GaM1 0.00000 0.00000 0.00000 0.00100 0.00884 Ga 0
AlM2 0.00000 0.00000 0.50000 0.94800 0.00755 Al 0
FeM2 0.00000 0.00000 0.50000 0.05200 0.00755 Fe 0
MgM3 0.29705 0.25000 0.21835 0.62200 0.01147 Mg 0
FeM3 0.29705 0.25000 0.21835 0.29900 0.01147 Fe 0
AlM3 0.29705 0.25000 0.21835 0.05400 0.01147 Al 0
ZnM3 0.29705 0.25000 0.21835 0.01500 0.01147 Zn 0
NiM3 0.29705 0.25000 0.21835 0.01000 0.01147 Ni 0
Si1 0.33785 0.75000 0.04123 0.99000 0.00789 Si 0
Al1 0.33785 0.75000 0.04123 0.00700 0.00789 Al 0
P1 0.33785 0.75000 0.04123 0.00300 0.00789 P 0
Si2 0.68312 0.25000 0.27672 0.99000 0.00891 Si 0
Al2 0.68312 0.25000 0.27672 0.00700 0.00891 Al 0
P2 0.68312 0.25000 0.27672 0.00300 0.00891 P 0
Si3 0.18590 0.75000 0.32015 0.99000 0.00693 Si 0
Al3 0.18590 0.75000 0.32015 0.00700 0.00693 Al 0
P3 0.18590 0.75000 0.32015 0.00300 0.00693 P 0
O1 0.23395 0.99227 0.03345 1.00000 0.01446 O 0
O2 0.30815 0.97750 0.35892 1.00000 0.01408 O 0
O3 0.79280 0.01355 0.33786 1.00000 0.01681 O 0
O4 0.05441 0.25000 0.12967 1.00000 0.01137 O 0
O5 0.04534 0.75000 0.14737 1.00000 0.00970 O 0
O6 0.06627 0.75000 0.40663 1.00000 0.01269 O 0
O7 0.51268 0.75000 0.17843 1.00000 0.01612 O 0
O8 0.53180 0.25000 0.31990 1.00000 0.02888 O 0
O9 0.61971 0.25000 0.10057 1.00000 0.02650 O 0
O10 0.08335 0.25000 0.42807 1.00000 0.01243 O 0
H 0.15400 0.25000 0.30500 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 9581 2023-05-17 12:35:41Z saulius
;
2023-05-23T09:14:42+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 0003996
