#------------------------------------------------------------------------------
#$Date: 2024-08-07 22:11:15 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/22/9002249.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_9002249
loop_
_publ_author_name
'Galliski, M. A.'
'Cooper, M. A.'
'Hawthorne, F. C.'
'Cerny, P.'
_publ_section_title
;Bederite, a new pegmatite phosphate mineral from Nevados de Palermo,
 Argentina: Description and crystal structure
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1674
_journal_page_last               1679
_journal_volume                  84
_journal_year                    1999
_chemical_formula_sum
'Al0.09 Ca1.03 Fe0.94 H2 Mg0.44 Mn1.89 Na0.1 O13 P3 Zn0.02'
_chemical_name_mineral           Bederite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.559
_cell_length_b                   12.834
_cell_length_c                   11.714
_cell_volume                     1888.088
_database_code_amcsd             0002333
_exptl_crystal_density_diffrn    3.639
_cod_original_formula_sum
'P3 Mn1.89 Mg.44 Fe.94 Zn.02 Al.09 Na.1 Ca1.03 O13 H2'
_cod_database_code               9002249
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,1/2-z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-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
P1 0.38715 0.29998 0.23044 1.00000 ?
P2 0.09661 0.44479 0.25952 1.00000 ?
P3 0.26392 0.12462 0.47847 1.00000 ?
Mn1 0.14793 0.20846 0.23362 0.51000 ?
Mg1 0.14793 0.20846 0.23362 0.31000 ?
Fe1 0.14793 0.20846 0.23362 0.16000 ?
Zn1 0.14793 0.20846 0.23362 0.02000 ?
Fe2 0.33024 0.04152 0.22862 0.78000 ?
Mg2 0.33024 0.04152 0.22862 0.13000 ?
Al2 0.33024 0.04152 0.22862 0.09000 ?
Mn3*1 0.00980 0.28400 0.46460 1.00000 0.00890
Mn3*2 -0.00360 0.30620 0.46550 0.25000 0.01100
Mn3** 0.02470 0.26440 0.46110 0.13000 0.00990
Na 0.00900 -0.00850 -0.01620 0.10000 0.02610
Ca1 0.00900 -0.00850 -0.01620 0.03000 0.02610
Ca2 0.26053 0.37624 0.49935 1.00000 ?
O1 0.49250 0.27290 0.28940 1.00000 ?
O2 0.40530 0.33700 0.10780 1.00000 ?
O3 0.31710 0.20100 0.22720 1.00000 ?
O4 0.33010 0.38490 0.30120 1.00000 ?
O5 0.16370 0.54550 0.25610 1.00000 ?
O6 0.14890 0.36370 0.18150 1.00000 ?
O7 0.09180 0.40770 0.38390 1.00000 ?
O8 -0.01480 0.46780 0.21010 1.00000 ?
O9 0.18910 0.20410 0.42130 1.00000 ?
O10 0.35030 0.18930 0.54130 1.00000 ?
O11 0.19970 0.05220 0.55790 1.00000 ?
O12 0.32270 0.04930 0.39710 1.00000 ?
O13 -0.02790 0.11840 0.49100 1.00000 ?
H1 0.00300 0.08200 0.55700 1.00000 0.05390
H2 0.00200 0.08100 0.42500 1.00000 0.05390
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
;
2024-08-07T19:38:46+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Mn3*'  converted to 'Mn3*1'
duplicated label 'Mn3*' at index 11 converted to 'Mn3*2'
the first duplicated label 'Ca'  converted to 'Ca1'
duplicated label 'Ca' at index 15 converted to 'Ca2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002333
