#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004959.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_9004959
loop_
_publ_author_name
'Bellatreccia, F.'
'Camara, F.'
'Ottolini, L.'
'Della Ventura, G.'
'Cibin, G.'
'Mottana, A.'
_publ_section_title
;
 Wiluite from Ariccia, Latium, Italy: Occurrence and crystal structure
 Locality: Ariccia, Latium, Italy
;
_journal_issue                   5
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1457
_journal_page_last               1468
_journal_paper_doi               10.2113/gscanmin.43.5.1457
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum
;Al6.98 B2.86 Be0.02 Ca18.659 Ce0.04 F1.21 Fe1.91 H0.79 La0.05 Mg3.9 Mn0.11
 Nd0.01 O78.83 Si18 Sr0.02 Ti0.27
;
_chemical_name_mineral           Wiluite
_space_group_IT_number           126
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.716
_cell_length_b                   15.716
_cell_length_c                   11.704
_cell_formula_units_Z            2
_cell_volume                     2890.802
_exptl_crystal_density_diffrn    3.440
_cod_depositor_comments
;
 Adding _atom_site_type_symbol label and values.

 Antanas Vaitkus
 2013-03-29
;
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_original_formula_sum
;Ca18.659 Mg3.9 Sr.02 La.05 Ce.04 Nd.01 Fe1.91 Ti.27 Mn.11 Al6.98 B2.86 Be.02
 H.79 Si18 O78.83 F1.21
;
_cod_database_code               9004959
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,-x,1/2+z
y,x,1/2-z
1/2+y,-x,-z
1/2-y,x,z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
1/2+x,1/2+y,-z
1/2-x,1/2-y,z
1/2+y,1/2+x,1/2+z
1/2-y,1/2-x,1/2-z
-y,1/2+x,-z
y,1/2-x,z
-x,1/2+y,1/2+z
x,1/2-y,1/2-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
CaX1 Ca 0.75000 0.25000 0.25000 1.00000 0.00920
CaX2 Ca -0.19038 0.04495 0.37987 0.97875 0.01010
MgX2 Mg -0.19038 0.04495 0.37987 0.01875 0.01010
SrX2 Sr -0.19038 0.04495 0.37987 0.00250 0.01010
CaX3 Ca -0.10090 -0.17893 0.89483 0.97861 0.01750
LaX3 La -0.10090 -0.17893 0.89483 0.00625 0.01750
CeX3 Ce -0.10090 -0.17893 0.89483 0.00500 0.01750
NdX3 Nd -0.10090 -0.17893 0.89483 0.00125 0.01750
CaX4 Ca 0.75000 0.75000 0.14318 0.50000 0.01050
Fe3+Y1 Fe 0.75000 0.75000 0.05586 0.18000 0.01880
TiY1 Ti 0.75000 0.75000 0.05586 0.13500 0.01880
MgY1 Mg 0.75000 0.75000 0.05586 0.13000 0.01880
MnY1 Mn 0.75000 0.75000 0.05586 0.05500 0.01880
AlY2 Al 0.00000 0.00000 0.00000 0.91750 0.00910
Fe3+Y2 Fe 0.00000 0.00000 0.00000 0.04750 0.00910
MgY2 Mg 0.00000 0.00000 0.00000 0.03500 0.00910
MgY3 Mg -0.11165 0.12018 0.12789 0.41875 0.00940
AlY3 Al -0.11165 0.12018 0.12789 0.41125 0.00940
Fe3+Y3 Fe -0.11165 0.12018 0.12789 0.17000 0.00940
BT1 B 0.05304 0.05304 0.25000 0.54500 0.01830
AlT1 Al 0.05304 0.05304 0.25000 0.00500 0.01830
BeT1 Be 0.05304 0.05304 0.25000 0.00500 0.01830
HT1 H 0.05304 0.05304 0.25000 0.11750 0.01830
BT2 B 0.25000 0.25000 0.25000 0.68000 0.01000
HT2 H 0.25000 0.25000 0.20700 0.16000 0.02000
SiZ1 Si 0.75000 0.25000 0.00000 1.00000 0.00690
SiZ2 Si -0.17859 0.04304 0.87208 1.00000 0.00990
SiZ3 Si -0.08389 -0.15020 0.36491 1.00000 0.00790
O1 O -0.21994 0.17280 0.08462 1.00000 0.01070
O2 O -0.12070 0.16054 0.28284 1.00000 0.01270
O3 O -0.04282 0.22472 0.07802 1.00000 0.01330
O4 O -0.06177 0.10461 0.47133 1.00000 0.01030
O5 O -0.17148 0.01169 0.17953 1.00000 0.01170
O6 O -0.12105 -0.27629 0.05351 1.00000 0.01480
O7A O 0.05565 0.17600 0.32010 0.50000 0.01020
O7B O 0.04450 0.14660 0.30690 0.50000 0.01720
O8 O -0.06037 -0.09201 0.06654 1.00000 0.00990
O9 O -0.14607 -0.14607 0.25000 1.00000 0.01240
O10 O 0.75000 0.75000 0.87000 0.66000 0.03050
O11A O -0.00300 0.06280 0.13510 0.48438 0.00790
O11B O -0.00130 0.05360 0.15430 0.36438 0.01090
F11B F -0.00130 0.05360 0.15430 0.15124 0.01090
O12 O 0.17720 0.27330 0.20440 0.34000 0.02630
_database_code_amcsd 0006057
