#------------------------------------------------------------------------------
#$Date: 2023-05-10 20:44:19 +0300 (Wed, 10 May 2023) $
#$Revision: 283658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/06/9010659.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_9010659
loop_
_publ_author_name
'Demartin, F.'
'Gramaccioli, C. M.'
'Campostrini, I.'
'Diella, V.'
_publ_section_title
;The crystal structure of mckelveyite-(Y)-2M, a new monoclinic polytype from
 Val Malenco, Italian Alps Locality: "Cava Fabi," talc quarry near Lanzada,
 Val Malenco, Lombardy, Italy
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              195
_journal_page_last               203
_journal_paper_doi               10.3749/canmin.46.1.195
_journal_volume                  46
_journal_year                    2008
_chemical_compound_source
'"Cava Fabi," talc quarry near Lanzada, Val Malenco, Lombardy, Italy'
_chemical_formula_sum
'C6 H6 Ba2.79 Ca0.95 Ce0.13 Na1.07 O21 Sr0.31 Y0.74'
_chemical_name_mineral           Mckelveyite-(Y)
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.44
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8213
_cell_length_b                   9.1364
_cell_length_c                   13.7522
_cell_volume                     1837.354
_database_code_amcsd             0006180
_exptl_crystal_density_diffrn    3.511
_cod_original_formula_sum
'Na1.07 Ba2.79 Sr.31 Ca.95 Y.74 Ce.13 C6 O21 H6'
_cod_database_code               9010659
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+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
Na 0.16460 -0.08340 -0.00680 1.00000 0.01800 Na 0
Ba1 0.06707 0.07929 0.19538 0.93000 0.00890 Ba 0
Sr1 0.06707 0.07929 0.19538 0.07000 0.00890 Sr 0
Ba2 -0.10600 0.58255 0.19136 0.93000 0.01000 Ba 0
Sr2 -0.10600 0.58255 0.19136 0.07000 0.01000 Sr 0
Ba3 0.23060 0.58870 0.18838 0.93000 0.01240 Ba 0
Sr3 0.23060 0.58870 0.18838 0.07000 0.01240 Sr 0
Ca -0.16659 -0.08353 -0.00440 0.83000 0.01650 Ca 0
NaCa -0.16659 -0.08353 -0.00440 0.07000 0.01650 Na 0
SrCa -0.16659 -0.08353 -0.00440 0.10000 0.01650 Sr 0
Y 0.00000 0.41563 0.00000 0.74000 0.00680 Y 0
CeY 0.00000 0.41563 0.00000 0.13000 0.00680 Ce 0
CaY 0.00000 0.41563 0.00000 0.12000 0.00680 Ca 0
C1 0.03870 -0.25100 0.11660 1.00000 0.01400 C 0
C2 0.20530 0.25590 0.11640 1.00000 0.01100 C 0
C3 -0.12640 0.25310 0.11740 1.00000 0.01200 C 0
C4 0.01260 0.14760 -0.09910 1.00000 0.01500 C 0
C5 0.07840 0.61980 -0.09780 1.00000 0.01400 C 0
C6 -0.18990 0.48330 -0.09840 1.00000 0.01400 C 0
O11 -0.03200 -0.18490 0.11640 1.00000 0.01400 O 0
O12 0.10480 -0.18440 0.11190 1.00000 0.01500 O 0
O13 0.04250 -0.39510 0.12880 1.00000 0.01200 O 0
O21 0.20330 0.11350 0.10860 1.00000 0.01600 O 0
O22 0.13880 0.32430 0.12650 1.00000 0.01100 O 0
O23 0.27540 0.32570 0.12080 1.00000 0.01300 O 0
O31 -0.12530 0.10860 0.11760 1.00000 0.01400 O 0
O32 -0.05460 0.32150 0.12420 1.00000 0.01000 O 0
O33 -0.19560 0.31970 0.11520 1.00000 0.01600 O 0
O41 0.02710 0.27650 -0.13280 1.00000 0.01800 O 0
O42 -0.01630 0.14820 -0.02380 1.00000 0.01900 O 0
O43 0.02630 0.02940 -0.13990 1.00000 0.02000 O 0
O51 0.12920 0.53990 -0.02420 1.00000 0.01800 O 0
O52 -0.00990 0.59540 -0.13090 1.00000 0.01900 O 0
O53 0.11000 0.72100 -0.13790 1.00000 0.02100 O 0
O61 -0.13770 0.56290 -0.02330 1.00000 0.02100 O 0
O62 -0.15060 0.37920 -0.13150 1.00000 0.01900 O 0
O63 -0.27640 0.50170 -0.13850 1.00000 0.02200 O 0
Wat1 -0.10620 -0.15220 -0.13500 1.00000 0.02000 O 2
Wat2 -0.23030 0.10710 -0.13350 1.00000 0.02100 O 2
Wat3 -0.29760 -0.20770 -0.13300 1.00000 0.02100 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 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:52:41+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 0006180
