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#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010664.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_9010664
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Graeser, S.'
_publ_section_title
;
 The crystal structure of cervandonite-(Ce), an interesting example of
 As3+ - Si diadochy
 Note: Chemistry from original description of the mineral.
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              423
_journal_page_last               430
_journal_paper_doi               10.3749/canmin.46.2.423
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'Alpine fissures at Pizzo Cervandone, Scherbadung, Central Alps'
_chemical_formula_sum
;Al0.381 As1.16 Ca0.02 Ce0.44 Fe1.671 La0.21 Nd0.22 O13 Si1.68 Sn0.009 Th0.06
 Ti0.939 U0.02 Y0.03
;
_chemical_name_mineral           Cervandonite-(Ce)
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.508
_cell_length_b                   6.508
_cell_length_c                   18.520
_cell_formula_units_Z            3
_cell_volume                     679.308
_database_code_amcsd             0006185
_exptl_crystal_density_diffrn    4.667
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;(Ce.44 Nd.22 La.21 Th.06 Y.03 U.02 Ca.02) Fe1.671 Ti.939 Al.381 Sn.009 As1.16
 Si1.68 O13
;
_cod_database_code               9010664
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,z
2/3+x,1/3+x-y,1/3+z
1/3+x,2/3+x-y,2/3+z
-y,-x,z
2/3-y,1/3-x,1/3+z
1/3-y,2/3-x,2/3+z
-x+y,y,z
2/3-x+y,1/3+y,1/3+z
1/3-x+y,2/3+y,2/3+z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+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
Ce 0.00000 0.00000 0.00000 0.44000 0.02030
Nd 0.00000 0.00000 0.00000 0.22000 0.02030
La 0.00000 0.00000 0.00000 0.21000 0.02030
Th 0.00000 0.00000 0.00000 0.06000 0.02030
Y 0.00000 0.00000 0.00000 0.03000 0.02030
U 0.00000 0.00000 0.00000 0.02000 0.02030
Ca 0.00000 0.00000 0.00000 0.02000 0.02030
Fe3+ 0.16820 0.33650 -0.16610 0.41700 0.03090
Fe2+ 0.16820 0.33650 -0.16610 0.14000 0.03090
Ti 0.16820 0.33650 -0.16610 0.31300 0.03090
Al 0.16820 0.33650 -0.16610 0.12700 0.03090
Sn 0.16820 0.33650 -0.16610 0.00300 0.03090
As1 0.33333 0.66667 0.34700 0.58000 0.01830
As2 0.33333 0.66667 -0.01560 0.58000 0.03110
Si1 0.33333 0.66667 0.36980 0.42000 0.02910
Si2 0.33333 0.66667 0.19280 0.42000 0.01880
Si3 0.33333 0.66667 0.14240 0.42000 0.01880
Si4 0.33333 0.66667 -0.03550 0.42000 0.02910
O1 0.00000 0.00000 -0.14040 1.00000 0.07100
O2 0.00000 0.00000 0.14000 1.00000 0.07200
O3 0.20240 0.40480 0.16730 1.00000 0.02910
O4 0.06080 0.53040 0.39260 1.00000 0.03490
O5 0.19260 0.38530 -0.06380 1.00000 0.02370
O6 0.33333 0.66667 0.28240 1.00000 0.03800
O7 0.33333 0.66667 0.05320 1.00000 0.02300
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006185
