#------------------------------------------------------------------------------
#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/45/9004543.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_9004543
loop_
_publ_author_name
'Peacor, D. R.'
'Rouse, R. C.'
'Essene, E. J.'
'Lauf, R. J.'
_publ_section_title
;Coskrenite-(Ce), (Ce,Nd,La)2(SO4)2(C2O4).8H2O, a new rare-earth oxalate
 mineral from Alum Cave Bluff, Tennessee: Characterization and crystal
 structure Locality: Alum Cave Bluff, Tennessee, USA
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1453
_journal_page_last               1462
_journal_volume                  37
_journal_year                    1999
_chemical_formula_sum
'C H7 Ce0.53 Eu0.015 Gd0.005 La0.1 Nd0.28 O10 Pr0.045 S Sm0.02 Y0.005'
_chemical_name_mineral           Coskrenite-(Ce)
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.90
_cell_angle_beta                 105.55
_cell_angle_gamma                107.71
_cell_length_a                   6.007
_cell_length_b                   8.368
_cell_length_c                   9.189
_cell_volume                     407.414
_exptl_crystal_density_diffrn    2.874
_cod_original_formula_sum
'(Ce.53 Nd.28 La.1 Pr.045 Sm.02 Eu.015 Gd.005 Y.005) S C O10 H7'
_cod_database_code               9004543
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ce 0.01336 0.00877 0.00945 0.00378 0.00511 0.00726
Nd 0.01336 0.00877 0.00945 0.00378 0.00511 0.00726
La 0.01336 0.00877 0.00945 0.00378 0.00511 0.00726
Pr 0.01336 0.00877 0.00945 0.00378 0.00511 0.00726
Sm 0.01336 0.00877 0.00945 0.00378 0.00511 0.00726
Eu 0.01336 0.00877 0.00945 0.00378 0.00511 0.00726
Gd 0.01336 0.00877 0.00945 0.00378 0.00511 0.00726
Y 0.01336 0.00877 0.00945 0.00378 0.00511 0.00726
S 0.02170 0.01070 0.01250 0.00430 0.00680 0.00900
C 0.01500 0.01100 0.01300 0.00400 0.00500 0.00800
O1 0.01300 0.01500 0.01800 0.00500 0.00600 0.00700
O2 0.01500 0.01800 0.01900 0.00600 0.00600 0.00200
O3 0.03500 0.02600 0.01700 0.01200 0.01400 0.01200
O4 0.02800 0.01200 0.02300 0.00200 0.00500 0.01400
O5w 0.02700 0.02400 0.05000 0.01400 0.02100 0.02700
O6 0.03500 0.01700 0.01600 -0.00400 0.00700 0.00400
O7w 0.03200 0.01800 0.02900 0.00900 0.01600 0.01400
O8 0.03100 0.02600 0.04100 0.01600 0.01700 0.02100
O9w 0.03400 0.02600 0.01600 0.00400 0.00200 0.00700
O10w 0.02300 0.03300 0.01700 0.01300 0.00700 0.01600
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
Ce 0.77072 0.24583 0.67858 0.53000 ?
Nd 0.77072 0.24583 0.67858 0.28000 ?
La 0.77072 0.24583 0.67858 0.10000 ?
Pr 0.77072 0.24583 0.67858 0.04500 ?
Sm 0.77072 0.24583 0.67858 0.02000 ?
Eu 0.77072 0.24583 0.67858 0.01500 ?
Gd 0.77072 0.24583 0.67858 0.00500 ?
Y 0.77072 0.24583 0.67858 0.00500 ?
S 0.84430 0.29470 0.29320 1.00000 ?
C 0.12800 0.06460 0.55520 1.00000 ?
O1 0.31500 0.04170 0.53260 1.00000 ?
O2 0.13340 0.18370 0.66030 1.00000 ?
O3 0.25480 0.69900 0.57680 1.00000 ?
O4 0.09010 0.53180 0.73640 1.00000 ?
O5w 0.43820 0.53640 0.33440 1.00000 ?
O6 0.34780 0.83380 0.85010 1.00000 ?
O7w 0.77720 0.00610 0.80750 1.00000 ?
O8 0.06610 0.24960 0.33330 1.00000 ?
O9w 0.11710 0.34680 0.95250 1.00000 ?
O10w 0.41070 0.71640 0.10510 1.00000 ?
H1 0.48600 0.28200 0.87000 1.00000 0.02533
H2 0.78900 0.54000 0.00500 1.00000 0.02533
H3 0.13800 0.05600 0.23000 1.00000 0.02533
H4 0.36800 0.04300 0.18000 1.00000 0.01267
H5 0.41900 0.44000 0.63500 1.00000 0.03800
H6 0.37900 0.46700 0.34500 1.00000 0.03800
H7 0.09600 0.26500 0.99800 1.00000 0.02533