#------------------------------------------------------------------------------
#$Date: 2023-05-18 17:39:31 +0300 (Thu, 18 May 2023) $
#$Revision: 283868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/30/9013064.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_9013064
loop_
_publ_author_name
'Rouse, R. C.'
'Peacor, D. R.'
'Essene, E. J.'
'Coskren, T. D.'
'Lauf, R. J.'
_publ_section_title
;
 The new minerals levinsonite-(Y) [(Y,Nd,Ce)Al(SO4)2(C2O4)*12H2O] and
 zugshunstite-(Ce) [(Ce,Nd,La)Al(SO4)2(C2O4)*12H2O]: coexisting oxalates with
 different structures and differentiation of LREE and HREE
;
_journal_name_full               'Geochimica et Cosmochimica Acta'
_journal_page_first              1101
_journal_page_last               1115
_journal_paper_doi               10.1016/S0016-7037(00)00568-8
_journal_volume                  65
_journal_year                    2001
_chemical_compound_source
'Alum Cave Bluff, Great Smoky Mountains National Park, Tennessee'
_chemical_formula_sum
;C2 H24 Al Ce0.12 Dy0.04 Eu0.02 Gd0.08 La0.03 Nd0.23 O24 Pr0.03 S2 Sm0.12
 Y0.33
;
_chemical_name_mineral           Levinsonite-(Y)
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.50
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.289
_cell_length_b                   9.234
_cell_length_c                   11.015
_cell_volume                     992.440
_database_code_amcsd             0012661
_exptl_crystal_density_diffrn    2.179
_cod_original_formula_sum
'(Y.33 La.03 Ce.12 Pr.03 Nd.23 Sm.12 Eu.02 Gd.08 Dy.04) Al S2 C2 O24 H24'
_cod_database_code               9013064
loop_
_space_group_symop_operation_xyz
x,y,z
1/2-x,y,1/2-z
1/2+x,-y,1/2+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
Y 0.75000 0.51596 0.75000 0.33000 0.01473 Y 0
La 0.75000 0.51596 0.75000 0.03000 0.01473 La 0
Ce 0.75000 0.51596 0.75000 0.12000 0.01473 Ce 0
Pr 0.75000 0.51596 0.75000 0.03000 0.01473 Pr 0
Nd 0.75000 0.51596 0.75000 0.23000 0.01473 Nd 0
Sm 0.75000 0.51596 0.75000 0.12000 0.01473 Sm 0
Eu 0.75000 0.51596 0.75000 0.02000 0.01473 Eu 0
Gd 0.75000 0.51596 0.75000 0.08000 0.01473 Gd 0
Dy 0.75000 0.51596 0.75000 0.04000 0.01473 Dy 0
Al 0.75000 0.17080 0.25000 1.00000 0.01735 Al 0
S 0.70722 0.68050 0.02782 1.00000 0.01849 S 0
C 0.96870 0.43060 0.01800 1.00000 0.01798 C 0
O1 0.64450 0.54820 0.05460 1.00000 0.03166 O 0
O2 0.90770 0.16590 0.20160 1.00000 0.02457 O 0
O3 0.64200 0.17310 0.07680 1.00000 0.02533 O 0
O4 0.62830 0.80820 0.04590 1.00000 0.03090 O 0
O5 0.42060 0.61850 0.18440 1.00000 0.03141 O 0
O6 0.84920 0.69310 0.11080 1.00000 0.02951 O 0
O7 0.86390 0.38180 0.93950 1.00000 0.02368 O 0
O8 0.02880 0.38070 0.12710 1.00000 0.02318 O 0
O9 0.20190 0.31880 0.39150 1.00000 0.02723 O 0
Ow10 0.75000 0.37310 0.25000 1.00000 0.02850 O 0
Ow11 0.75000 0.96700 0.25000 1.00000 0.02191 O 0
Ow12 0.77980 0.03940 0.60220 1.00000 0.04243 O 0
Ow13 0.52630 0.07230 0.65200 1.00000 0.04255 O 0
H1 0.50800 0.37000 0.76500 1.00000 0.02533 H 0
H2 0.07900 0.58900 0.37600 1.00000 0.05066 H 0
H3 0.44900 0.82900 0.95200 1.00000 0.05066 H 0
H4 0.17100 0.86800 0.52000 1.00000 0.07599 H 0
H5 0.29000 0.56000 0.82500 1.00000 0.10132 H 0
H6 0.05300 0.91000 0.81300 1.00000 0.07599 H 0
H7 0.04500 0.12200 0.88800 1.00000 0.11399 H 0
H8 0.05000 0.76700 0.81500 1.00000 0.07599 H 0
H9 0.21000 0.09800 0.66200 1.00000 0.10132 H 0
H10 0.67000 0.06300 0.80000 1.00000 0.20264 H 0
H11 0.18600 0.03700 0.38800 1.00000 0.17731 H 0
H12 0.92400 0.06600 0.89000 1.00000 0.15198 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
;
2023-05-18T11:42:21+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 0012661
