#------------------------------------------------------------------------------
#$Date: 2023-05-21 10:14:28 +0300 (Sun, 21 May 2023) $
#$Revision: 283907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/27/9002794.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_9002794
loop_
_publ_author_name
'Ballirano, P.'
'Callegari, A.'
'Caucia, F.'
'Maras, A.'
'Mazzi, F.'
'Ungaretti, L.'
_publ_section_title
;
 The crystal structure of vicanite - (Ce), a borosilicate showing an unusual
 (Si3B3O18) polyanion
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1139
_journal_page_last               1143
_journal_volume                  87
_journal_year                    2002
_chemical_formula_sum
;Al0.177 As1.19 B4 Ca8.01 Ce2.328 F8.749 Fe0.823 H La2.214 Na0.583 O38.461
 P0.227 Si6 Th2.448
;
_chemical_name_mineral           Vicanite-(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_formula_units_Z            3
_cell_length_a                   10.8112
_cell_length_b                   10.8112
_cell_length_c                   27.3296
_cell_volume                     2766.379
_database_code_amcsd             0002883
_exptl_crystal_density_diffrn    4.821
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
;Ce2.328 Ca8.01 La2.214 Th2.448 (Fe.823 Al.177) Si6 B4 As1.19 P.227 Na.583
 O38.461 F8.749 H
;
_cod_database_code               9002794
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
_atom_site_type_symbol
_atom_site_attached_hydrogens
CeM1 -0.13188 0.13188 -0.31881 0.75100 0.00960 Ce 0
CaM1 -0.13188 0.13188 -0.31881 0.24900 0.00960 Ca 0
LaM2 -0.13794 0.13794 0.09655 0.73800 0.01210 La 0
CaM2 -0.13794 0.13794 0.09655 0.26200 0.01210 Ca 0
CaM3 0.11490 -0.11490 -0.09790 0.99200 0.01490 Ca 0
CeM3 0.11490 -0.11490 -0.09790 0.00800 0.01490 Ce 0
CaM4 0.13025 -0.13025 0.46683 0.98300 0.01510 Ca 0
CeM4 0.13025 -0.13025 0.46683 0.01700 0.01510 Ce 0
ThM5 0.14125 -0.14125 0.21736 0.81600 0.00880 Th 0
CaM5 0.14125 -0.14125 0.21736 0.18400 0.00880 Ca 0
Fe 0.00000 0.00000 0.00000 0.82300 0.00640 Fe 0
Al 0.00000 0.00000 0.00000 0.17700 0.00640 Al 0
Si1 0.16920 -0.16920 0.04310 1.00000 0.00870 Si 0
Si2 -0.17010 0.17010 -0.04040 1.00000 0.00840 Si 0
B1 -0.07800 0.07800 0.29260 1.00000 0.00980 B 0
B2 0.00000 0.00000 0.14670 1.00000 0.01560 B 0
As1 0.00000 0.00000 -0.21070 0.77300 0.00880 As 0
P1 0.00000 0.00000 -0.21070 0.22700 0.00880 P 0
As2 0.00000 0.00000 -0.45760 0.41700 0.00740 As 0
Na 0.00000 0.00000 -0.42640 0.58300 0.02380 Na 0
O1 0.08210 -0.08210 0.04520 1.00000 0.01110 O 0
O2 0.18670 -0.18670 -0.01490 1.00000 0.01200 O 0
O3 0.32330 -0.06800 0.06940 1.00000 0.01320 O 0
O4 -0.08370 0.08370 -0.04900 1.00000 0.01200 O 0
O5 -0.19260 0.19260 0.01700 1.00000 0.01240 O 0
O6 -0.32770 0.07830 -0.06430 1.00000 0.01510 O 0
O7 0.07610 -0.07610 0.30450 1.00000 0.00890 O 0
O8 -0.09510 0.09510 0.23890 1.00000 0.00960 O 0
O9 0.07280 -0.07280 0.14430 1.00000 0.01350 O 0
O10 0.00000 0.00000 -0.14910 1.00000 0.01610 O 0
O11 0.16050 0.04600 -0.23320 0.50000 0.01910 O 0
O12 -0.08120 0.08120 -0.49220 0.41700 0.01850 O 0
F12 -0.08120 0.08120 -0.49220 0.58300 0.01850 F 0
F13 0.00000 0.00000 -0.33660 1.00000 0.02580 F 0
F14 0.02120 0.30580 -0.16120 1.00000 0.02000 F 0
Wat 0.00000 0.00000 0.43500 0.21000 0.02000 O 2
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
;
2023-05-21T08:52:00+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 0002883
