#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/46/9004632.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_9004632
loop_
_publ_author_name
'Popov, V. A.'
'Pautov, L. A.'
'Sokolova, E. V.'
'Hawthorne, F. C.'
'McCammon, C. A.'
'Bazhenova, L. F.'
_publ_section_title
;
 Polyakovite-(Ce), (REE,Ca)4(Mg,Fe)(Cr,Fe)2(Ti,Nb)2Si4O22, a new metamict
 mineral species from the Ilmen Mountains, Southern Urals, Russia: Mineral
 discription and crystal chemistry
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1095
_journal_page_last               1104
_journal_paper_doi               10.2113/gscanmin.39.4.1095
_journal_volume                  39
_journal_year                    2001
_chemical_compound_source        'Ilmen Mountains, Southern Urals, Russia'
_chemical_formula_sum
;Ca0.24 Ce1.84 Cr1.28 Fe0.92 La1.24 Mg0.8 Nb0.32 Nd0.36 O22 Pr0.16 Si4 Th0.12
 Ti1.52 Y0.04
;
_chemical_name_mineral           Polyakovite-(Ce)
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.539
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.398
_cell_length_b                   5.6974
_cell_length_c                   11.042
_cell_volume                     828.659
_database_code_amcsd             0005725
_exptl_crystal_density_diffrn    5.009
_cod_original_formula_sum
;(Ce1.84 La1.24 Nd.36 Pr.16 Y.04 Ca.24 Th.12) Mg.8 Fe.92 Ti1.52 Nb.32 Cr1.28
 Si4 O22
;
_cod_database_code               9004632
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-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
CeA1 0.35606 0.00000 0.73540 0.46000 0.01520 Ce 0
LaA1 0.35606 0.00000 0.73540 0.31000 0.01520 La 0
NdA1 0.35606 0.00000 0.73540 0.09000 0.01520 Nd 0
PrA1 0.35606 0.00000 0.73540 0.04000 0.01520 Pr 0
YA1_1 0.35606 0.00000 0.73540 0.01000 0.01520 Y 0
CaA1 0.35606 0.00000 0.73540 0.06000 0.01520 Ca 0
ThA1 0.35606 0.00000 0.73540 0.03000 0.01520 Th 0
CeA2 0.07041 0.00000 0.74116 0.46000 0.01990 Ce 0
LaA2 0.07041 0.00000 0.74116 0.31000 0.01990 La 0
NdA2 0.07041 0.00000 0.74116 0.09000 0.01990 Nd 0
PrA2 0.07041 0.00000 0.74116 0.04000 0.01990 Pr 0
YA1_2 0.07041 0.00000 0.74116 0.01000 0.01990 Y 0
CaA2 0.07041 0.00000 0.74116 0.06000 0.01990 Ca 0
ThA2 0.07041 0.00000 0.74116 0.03000 0.01990 Th 0
Mg1 0.50000 0.00000 0.50000 0.80000 0.01690 Mg 0
Fe1 0.50000 0.00000 0.50000 0.20000 0.01690 Fe 0
Ti2 0.25000 0.25000 0.00000 0.76000 0.00930 Ti 0
Nb2 0.25000 0.25000 0.00000 0.16000 0.00930 Nb 0
Cr3 0.00000 0.00000 0.00000 0.64000 0.01200 Cr 0
Fe3 0.00000 0.00000 0.00000 0.36000 0.01200 Fe 0
Cr4 0.50000 0.00000 0.00000 0.64000 0.01330 Cr 0
Fe4 0.50000 0.00000 0.00000 0.36000 0.01330 Fe 0
Si(1) 0.20220 -0.50000 0.73270 1.00000 0.01050 Si 0
Si(2) 0.35820 -0.50000 0.54520 1.00000 0.01230 Si 0
O(1) 0.47850 0.25200 0.87260 1.00000 0.01080 O 0
O(2) 0.14720 0.00000 0.97820 1.00000 0.01090 O 0
O(3) 0.18880 0.00000 0.59820 1.00000 0.01460 O 0
O(4) 0.34950 0.00000 0.98870 1.00000 0.00900 O 0
O(5) 0.42830 0.26890 0.59150 1.00000 0.02540 O 0
O(6) 0.22790 -0.73600 0.81470 1.00000 0.01320 O 0
O(7) 0.08690 -0.50000 0.66900 1.00000 0.03020 O 0
O(8) 0.27500 -0.50000 0.63200 1.00000 0.03540 O 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
;
2023-05-23T09:18:54+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:39:12+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'YA1'  converted to 'YA1_1'
duplicated label 'YA1' at index 11 converted to 'YA1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0005725
