#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/62/9016294.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_9016294
loop_
_publ_author_name
'Raade, G.'
'Grice, J. D.'
'Erambert, M.'
'Kristiansson, P.'
'Witzke, T.'
_publ_section_title
;
 Proshchenkoite-(Y) from Russia - a new mineral species in the vicanite group:
 Descriptive data and crystal structure
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              1071
_journal_page_last               1082
_journal_paper_doi               10.1180/minmag.2008.072.5.1071
_journal_volume                  72
_journal_year                    2008
_chemical_compound_source        'Tommot REE-Nb deposit in Yakutia, Russia'
_chemical_formula_sum
'As0.04 B3 Ca2.53 F14 Fe0.83 Mn0.93 Na1.17 Nd7.53 O34 P0.7 Pb0.03 Si6.26 Th0.09 Ti0.02 Y3.72'
_chemical_name_mineral           Proshchenkoite-(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                   10.7527
_cell_length_b                   10.7527
_cell_length_c                   27.4002
_cell_volume                     2743.591
_database_code_amcsd             0018903
_exptl_crystal_density_diffrn    4.927
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum
'Nd7.53 Y3.72 Ca2.53 Na1.17 Mn.93 Th.09 Pb.03 Fe.83 Ti.02 Si6.26 B3 P.7 As.04 O34 F14'
_cod_database_code               9016294
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
NdM1 0.87001 0.12999 0.68367 0.70000 0.01824 Nd 0
YM1 0.87001 0.12999 0.68367 0.30000 0.01824 Y 0
NdM2 0.86573 0.13427 0.10116 0.80000 0.02187 Nd 0
CaM2 0.86573 0.13427 0.10116 0.20000 0.02187 Ca 0
NaM3 0.11449 0.88551 -0.09902 0.39000 0.03280 Na 0
NdM3 0.11449 0.88551 -0.09902 0.33000 0.03280 Nd 0
CaM3 0.11449 0.88551 -0.09902 0.20000 0.03280 Ca 0
YM3 0.11449 0.88551 -0.09902 0.08000 0.03280 Y 0
NdM4 0.12282 0.87718 0.46990 0.42000 0.02110 Nd 0
MnM4 0.12282 0.87718 0.46990 0.26000 0.02110 Mn 0
YM4 0.12282 0.87718 0.46990 0.16000 0.02110 Y 0
CaM4 0.12282 0.87718 0.46990 0.11000 0.02110 Ca 0
YM5 0.13824 0.86176 0.22186 0.70000 0.01688 Y 0
NdM5 0.13824 0.86176 0.22186 0.26000 0.01688 Nd 0
ThM5 0.13824 0.86176 0.22186 0.03000 0.01688 Th 0
PbM5 0.13824 0.86176 0.22186 0.01000 0.01688 Pb 0
Fe 0.00000 0.00000 0.00000 0.83000 0.02150 Fe 0
Mn 0.00000 0.00000 0.00000 0.15000 0.02150 Mn 0
Ti 0.00000 0.00000 0.00000 0.02000 0.02150 Ti 0
Si1 0.16972 0.83028 0.04725 1.00000 0.02170 Si 0
Si2 0.82858 0.17142 -0.04047 1.00000 0.01950 Si 0
B -0.08210 0.08210 0.29620 1.00000 0.01900 B 0
P 0.00000 0.00000 0.78864 0.70000 0.03080 P 0
Si 0.00000 0.00000 0.78864 0.26000 0.03080 Si 0
As 0.00000 0.00000 0.78864 0.04000 0.03080 As 0
Ca 0.00000 0.00000 0.57832 1.00000 0.03360 Ca 0
O1 0.08370 -0.08370 0.05250 1.00000 0.02520 O 0
O2 0.18670 0.81330 -0.01020 1.00000 0.02720 O 0
O3 0.32740 -0.06830 0.07292 1.00000 0.02330 O 0
O4 -0.08520 0.08520 -0.05260 1.00000 0.03700 O 0
O5 0.81070 0.18930 0.01880 1.00000 0.02180 O 0
O6 0.66610 0.08510 -0.06171 1.00000 0.03120 O 0
O7 0.07780 -0.07780 0.30690 1.00000 0.02510 O 0
O8 -0.09770 0.09770 0.24080 1.00000 0.02350 O 0
F9 0.08520 -0.08520 0.14750 1.00000 0.04250 F 0
O10 0.00000 0.00000 0.84680 1.00000 0.02800 O 0
O11 0.15140 0.11920 0.76800 0.50000 0.04900 O 0
F12 -0.08990 0.08990 0.51240 1.00000 0.03330 F 0
F13 0.00000 0.00000 0.66330 1.00000 0.02200 F 0
F14 0.01560 0.30300 0.84079 1.00000 0.04370 F 0
F15 0.00000 0.00000 0.43770 1.00000 0.04700 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
;
2023-05-23T09:21:49+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 0018903
