#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/13/9001361.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_9001361
loop_
_publ_author_name
'Moore, P. B.'
'Sen Gupta, P. K.'
'Shen, J.'
'Schlemper, E. O.'
_publ_section_title
;The kentrolite-melanotekite series, 4Pb2(Mn,Fe)2O2[Si2O7]: Chemical
 crystallographic relations, lone-pair splitting, and cation relation to 8URe2
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1389
_journal_page_last               1399
_journal_volume                  76
_journal_year                    1991
_chemical_formula_sum            'Fe0.32 Mn1.68 O9 Pb2 Si2'
_chemical_name_mineral           Kentrolite
_space_group_IT_number           60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.961
_cell_length_b                   11.018
_cell_length_c                   9.964
_cell_volume                     764.202
_database_code_amcsd             0001395
_exptl_crystal_density_diffrn    6.299
_cod_original_formula_sum        'Pb2 Mn1.68 Fe.32 Si2 O9'
_cod_database_code               9001361
loop_
_space_group_symop_operation_xyz
x,y,z
x,-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,z
1/2+x,1/2-y,-z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pb1 0.45610 0.30120 0.55000 0.73000
Pb2 0.53510 0.30980 0.54750 0.27000
Mn1 0.50000 0.00000 0.00000 0.68000
Fe1 0.50000 0.00000 0.00000 0.32000
Mn2_1 0.50000 0.14820 0.25000 0.68000
Mn2_2 0.50000 0.14820 0.25000 0.32000
Si 0.21400 -0.09070 0.25280 1.00000
O1 0.34020 0.00540 0.33610 1.00000
O2 0.29950 -0.11350 0.10310 1.00000
O3 0.18880 -0.22170 0.32720 1.00000
O4 0.00000 -0.02860 0.25000 1.00000
O5 0.60940 0.14420 0.42270 1.00000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:11+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Mn2'  converted to 'Mn2_1'
duplicated label 'Mn2' at index 5 converted to 'Mn2_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001395
