#------------------------------------------------------------------------------
#$Date: 2023-07-08 11:53:23 +0300 (Sat, 08 Jul 2023) $
#$Revision: 285096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/59/9015940.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_9015940
loop_
_publ_author_name
'Raade, G.'
'Johnsen, O.'
'Erambert, M.'
'Petersen, O. V.'
_publ_section_title
;
 Hundholmenite-(Y) from Norway - a new mineral species in the vicanite group:
 descriptive data and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              179
_journal_page_last               192
_journal_paper_doi               10.1180/minmag.2007.071.2.179
_journal_volume                  71
_journal_year                    2007
_chemical_compound_source        'Hundholmen, Tysfjord, Nordland County, Norway'
_chemical_formula_sum
'Al0.66 As0.48 B3 Ca3.15 F11.16 Fe0.27 Mn0.03 Na0.27 O39.64 P0.05 Si6.69 Sm7.71 Y4.38'
_chemical_name_mineral           Hundholmenite-(Y)
_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                   10.675
_cell_length_b                   10.675
_cell_length_c                   27.02
_cell_volume                     2666.562
_database_code_amcsd             0018904
_exptl_crystal_density_diffrn    5.268
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Sm7.71 Y4.38 Ca3.15 Na.27 Mn.03 Al.66 Fe.27 Si6.69 B3 As.48 P.05 O39.64 F11.16'
_cod_database_code               9015940
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
SmM1 -0.12915 0.12915 -0.31890 0.64000 0.01280 Sm 0
YM1 -0.12915 0.12915 -0.31890 0.36000 0.01280 Y 0
SmM2 -0.13642 0.13642 0.09950 0.75000 0.01740 Sm 0
CaM2 -0.13642 0.13642 0.09950 0.25000 0.01740 Ca 0
CaM3 0.11530 -0.11530 -0.09890 0.44000 0.01910 Ca 0
SmM3 0.11530 -0.11530 -0.09890 0.28000 0.01910 Sm 0
YM3 0.11530 -0.11530 -0.09890 0.10000 0.01910 Y 0
NaM3 0.11530 -0.11530 -0.09890 0.09000 0.01910 Na 0
MnM3 0.11530 -0.11530 -0.09890 0.01000 0.01910 Mn 0
YM4 0.12303 -0.12303 0.46610 0.56000 0.01630 Y 0
SmM4 0.12303 -0.12303 0.46610 0.34000 0.01630 Sm 0
CaM4 0.12303 -0.12303 0.46610 0.10000 0.01630 Ca 0
SmM5 0.13867 -0.13867 0.21910 0.56000 0.01120 Sm 0
YM5 0.13867 -0.13867 0.21910 0.44000 0.01120 Y 0
Al 0.00000 0.00000 0.00000 0.66000 0.01600 Al 0
Fe 0.00000 0.00000 0.00000 0.27000 0.01600 Fe 0
Si1 0.16880 -0.16880 0.04260 1.00000 0.01400 Si 0
Si2 -0.17000 0.17000 -0.04020 1.00000 0.01100 Si 0
B1 -0.07940 0.07940 0.29200 1.00000 0.00800 B 0
Si3 0.00000 0.00000 -0.21190 0.69000 0.01700 Si 0
As3 0.00000 0.00000 -0.21190 0.26000 0.01700 As 0
P3 0.00000 0.00000 -0.21190 0.05000 0.01700 P 0
As2 0.00000 0.00000 -0.45400 0.22000 0.00400 As 0
Ca 0.00000 0.00000 -0.42800 0.78000 0.04200 Ca 0
O1 0.08060 -0.08060 0.04560 1.00000 0.01000 O 0
O2 0.18530 -0.18530 -0.01510 1.00000 0.01400 O 0
O3 0.32460 -0.06820 0.06950 1.00000 0.01500 O 0
O4 -0.08370 0.08370 -0.04680 1.00000 0.01600 O 0
O5 -0.19170 0.19170 0.01800 1.00000 0.01800 O 0
O6 -0.32900 0.07770 -0.06310 1.00000 0.02200 O 0
O7 0.07730 -0.84500 0.30520 1.00000 0.00800 O 0
O8 -0.09490 0.09490 0.23730 1.00000 0.01100 O 0
O9 0.08530 -0.08530 0.14400 1.00000 0.02100 O 0
O10 0.00000 0.00000 -0.15010 1.00000 0.02600 O 0
O11 0.16400 0.05600 -0.23450 0.26000 0.02300 O 0
F11 0.16400 0.05600 -0.23450 0.24000 0.02300 F 0
F12 -0.08690 0.08690 -0.48910 0.64000 0.02300 F 0
O12 -0.08690 0.08690 -0.48910 0.36000 0.02300 O 0
F13 0.00000 0.00000 -0.33750 1.00000 0.02400 F 0
F14 0.01500 0.30290 -0.16140 1.00000 0.02500 F 0
FW 0.00000 0.00000 0.43330 0.80000 0.01000 F 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
;
2023-05-23T09:23:33+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 0018904
