#------------------------------------------------------------------------------
#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$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_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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 0.00930 0.00710 0.00610 0.00020 -0.00040 -0.00080
P2 0.01040 0.00720 0.00730 -0.00020 -0.00110 0.00040
P3 0.01370 0.00700 0.00690 -0.00050 -0.00010 0.00000
Mn1 0.01190 0.00870 0.01280 0.00090 0.00130 0.00200
Mg1 0.01190 0.00870 0.01280 0.00090 0.00130 0.00200
Fe1 0.01190 0.00870 0.01280 0.00090 0.00130 0.00200
Zn1 0.01190 0.00870 0.01280 0.00090 0.00130 0.00200
Fe2 0.00930 0.00680 0.00620 -0.00050 0.00000 -0.00040
Mg2 0.00930 0.00680 0.00620 -0.00050 0.00000 -0.00040
Al2 0.00930 0.00680 0.00620 -0.00050 0.00000 -0.00040
Ca 0.01390 0.00980 0.00880 -0.00150 0.00010 0.00130
O1 0.01190 0.01570 0.01170 0.00250 -0.00260 -0.00040
O2 0.01770 0.01370 0.00750 0.00140 0.00130 0.00110
O3 0.01370 0.00850 0.01650 -0.00220 -0.00080 -0.00130
O4 0.01200 0.01140 0.01080 0.00030 0.00100 -0.00300
O5 0.01560 0.00750 0.01270 -0.00170 -0.00020 0.00030
O6 0.01420 0.00950 0.01320 0.00140 0.00020 -0.00310
O7 0.02110 0.01490 0.00950 -0.00510 -0.00290 0.00370
O8 0.01170 0.01790 0.01630 0.00290 -0.00290 -0.00040
O9 0.02050 0.00970 0.01100 0.00320 0.00020 0.00100
O10 0.01940 0.01500 0.01220 -0.00700 -0.00040 -0.00210
O11 0.01790 0.01090 0.01060 -0.00320 -0.00060 0.00160
O12 0.02350 0.01560 0.00960 0.00650 -0.00190 -0.00160
O13 0.02130 0.02830 0.01480 0.00460 0.00100 0.00620
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* 0.00980 0.28400 0.46460 1.00000 0.00890
Mn3* -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
Ca 0.00900 -0.00850 -0.01620 0.03000 0.02610
Ca 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_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0002333