#------------------------------------------------------------------------------
#$Date: 2023-05-18 10:14:51 +0300 (Thu, 18 May 2023) $
#$Revision: 283850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/30/9013065.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_9013065
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 Ce0.54 La0.09 Nd0.26 O24 Pr0.07 S2 Sm0.04'
_chemical_name_mineral           Zugshunstite-(Ce)
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.718
_cell_length_b                   18.313
_cell_length_c                   13.128
_cell_volume                     2091.068
_database_code_amcsd             0012662
_exptl_crystal_density_diffrn    2.112
_cod_original_formula_sum
'(Ce.54 La.09 Pr.07 Nd.26 Sm.04) Al S2 C2 O24 H24'
_cod_database_code               9013065
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-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
Ce 0.00000 0.00765 0.25000 0.54000 0.01218 Ce 0
La 0.00000 0.00765 0.25000 0.09000 0.01218 La 0
Pr 0.00000 0.00765 0.25000 0.07000 0.01218 Pr 0
Nd 0.00000 0.00765 0.25000 0.26000 0.01218 Nd 0
Sm 0.00000 0.00765 0.25000 0.04000 0.01218 Sm 0
Al 0.25000 0.25000 0.50000 1.00000 0.01520 Al 0
S 0.77218 0.84595 0.13528 1.00000 0.01988 S 0
C 0.05840 0.03210 0.50370 1.00000 0.01735 C 0
Ow1 0.00000 0.14820 0.25000 1.00000 0.03242 O 0
Ow2 0.21430 0.81270 0.10830 1.00000 0.02394 O 0
O3 0.60360 0.85300 0.11720 1.00000 0.03926 O 0
Ow4 0.04390 0.76250 0.94640 1.00000 0.02153 O 0
O5 0.09100 0.06020 0.42140 1.00000 0.02381 O 0
O6 0.83790 0.83890 0.03640 1.00000 0.03141 O 0
O7 0.83000 0.91080 0.19030 1.00000 0.02774 O 0
Ow8 0.30530 0.16920 0.42090 1.00000 0.02381 O 0
O9 0.11020 0.04990 0.59070 1.00000 0.02178 O 0
Ow10 0.00000 0.45400 0.25000 1.00000 0.04268 O 0
Ow11 0.23230 0.44870 0.76010 1.00000 0.03141 O 0
Ow12 0.40510 0.15550 0.12280 1.00000 0.02875 O 0
O13 0.30900 0.28140 0.19800 1.00000 0.04369 O 0
H1 0.31600 0.36000 0.39800 1.00000 0.06333 H 0
H2 0.29300 0.29900 0.33200 1.00000 0.07599 H 0
H3 0.42000 0.16100 0.41000 1.00000 0.06333 H 0
H4 0.00300 0.28300 0.08200 1.00000 0.06333 H 0
H5 0.35300 0.15100 0.06500 1.00000 0.03546 H 0
H6 0.01700 0.20900 0.01600 1.00000 0.03040 H 0
H7 0.24400 0.13600 0.41000 1.00000 0.03040 H 0
H8 0.31700 0.08800 0.20400 1.00000 0.10132 H 0
H9 0.34400 0.01300 0.23200 1.00000 0.06333 H 0
H10 0.01200 0.17100 0.29300 1.00000 0.07599 H 0
H11 0.38600 0.19900 0.15000 1.00000 0.04179 H 0
H12 0.01300 0.42600 0.19500 1.00000 0.11399 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
;
2023-05-18T08:44:50+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 0012662
