#------------------------------------------------------------------------------
#$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $
#$Revision: 283960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/64/9016449.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_9016449
loop_
_publ_author_name
'Mills, S. J.'
'Bindi, L.'
'Cadoni, M.'
'Kampf, A. R.'
'Ciriotti, M. E.'
'Ferraris, G.'
_publ_section_title
;
 Paseroite, PbMn2+(Mn2+,Fe2+)2(V5+,Ti,Fe3+,_)18O38, a new member of the crichtonite group
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              1061
_journal_page_last               1067
_journal_paper_doi               10.1127/0935-1221/2012/0024-2243
_journal_volume                  24
_journal_year                    2012
_chemical_compound_source        'the Molinello mine,Val Graveglia, Italy'
_chemical_formula_sum
'Fe1.04 Mg0.02 Mn1.87 Na0.18 O38 Pb0.61 Sr0.39 Ti7.02 U0.02 V7.74 Zn0.25'
_chemical_name_mineral           Paseroite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.3894
_cell_length_b                   10.3894
_cell_length_c                   20.8709
_cell_volume                     1950.980
_database_code_amcsd             0019584
_exptl_crystal_density_diffrn    4.304
_cod_original_cell_volume        1950.979
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum
'(Pb.61 Sr.39) Mn1.87 Zn.25 U.02 Fe1.04 Na.18 Mg.02 V7.74 Ti7.02 O38'
_cod_database_code               9016449
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
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
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,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
PbM0 0.00000 0.00000 0.00000 0.61000 0.02400 Pb 0
SrM0 0.00000 0.00000 0.00000 0.39000 0.02400 Sr 0
MnM1 0.00000 0.00000 0.50000 0.79000 0.01670 Mn 0
ZnM1 0.00000 0.00000 0.50000 0.19000 0.01670 Zn 0
UM1 0.00000 0.00000 0.50000 0.02000 0.01670 U 0
MnM2 0.00000 0.00000 0.31037 0.54000 0.01710 Mn 0
FeM2 0.00000 0.00000 0.31037 0.34000 0.01710 Fe 0
NaM2 0.00000 0.00000 0.31037 0.09000 0.01710 Na 0
ZnM2 0.00000 0.00000 0.31037 0.03000 0.01710 Zn 0
MgM2 0.00000 0.00000 0.31037 0.01000 0.01710 Mg 0
VM3 0.18510 0.04422 0.16498 0.43000 0.01490 V 0
TiM3 0.18510 0.04422 0.16498 0.39000 0.01490 Ti 0
FeM3 0.18510 0.04422 0.16498 0.02000 0.01490 Fe 0
VM4 0.08385 0.33987 0.60882 0.43000 0.01650 V 0
TiM4 0.08385 0.33987 0.60882 0.39000 0.01650 Ti 0
FeM4 0.08385 0.33987 0.60882 0.02000 0.01650 Fe 0
VM5 0.07595 0.31544 0.38897 0.43000 0.01660 V 0
TiM5 0.07595 0.31544 0.38897 0.39000 0.01660 Ti 0
FeM5 0.07595 0.31544 0.38897 0.02000 0.01660 Fe 0
O1 0.13330 0.18880 0.55850 1.00000 0.02080 O 0
O2 0.71090 0.20500 0.44650 1.00000 0.01990 O 0
O3 0.36160 0.10200 0.55720 1.00000 0.02210 O 0
O4 0.59300 0.03320 0.54800 1.00000 0.02060 O 0
O5 0.05250 0.85310 0.33630 1.00000 0.02140 O 0
O6 0.36530 0.09850 0.33860 1.00000 0.02000 O 0
O7 0.00000 0.00000 0.21330 1.00000 0.01580 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
;
2023-05-23T09:23:35+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 0019584
