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#$Date: 2013-05-05 17:21:46 +0300 (Sun, 05 May 2013) $
#$Revision: 85285 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/04/9000404.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_9000404
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Jahnsite, CaMnMg2(H2O)8Fe2(OH)2[PO4]4: A novel stereoisomerism of
 ligands about octahedral corner-chains
 Locality: Tip Top mine, Custer Country, South Dakota, USA
;
_journal_name_full               'American Mineralogist'
_journal_page_first              964
_journal_page_last               973
_journal_volume                  59
_journal_year                    1974
_chemical_formula_sum            'Ca Fe2 H18 Mg2 Mn O26 P4'
_chemical_name_mineral           Jahnsite-(CaMnMg)
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.16
_cell_angle_gamma                90
_cell_length_a                   14.94
_cell_length_b                   7.14
_cell_length_c                   9.93
_cell_volume                     994.353
_exptl_crystal_density_diffrn    2.717
_[local]_cod_chemical_formula_sum_orig 'Ca Mn Mg2 Fe2 P4 O26 H18'
_cod_database_code               9000404
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,y,-z
1/2+x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.25000 -0.02490 0.00000 0.02140
Mn 0.25000 0.47750 0.00000 0.01418
Mg1 0.50000 0.00000 0.50000 0.01532
Mg2 0.25000 0.49630 0.50000 0.01216
Fe1 0.00000 0.00000 0.00000 0.02001
Fe2 0.00000 0.50000 0.00000 0.02153
P1 0.18300 0.26150 0.18810 0.01165
P2 0.08130 0.74760 0.79780 0.01102
O1 0.27580 0.23450 0.15120 0.02318
O2 0.20410 0.29560 0.34620 0.02090
O3 0.12290 0.08270 0.13990 0.01988
O4 0.13690 0.43520 0.09410 0.01456
O5 0.18900 0.69840 0.85530 0.01925
O6 0.04970 0.78020 0.63810 0.01862
O7 0.07470 0.92930 0.87910 0.01634
O8 0.02450 0.58810 0.83140 0.01634
O-H 0.02560 0.75090 0.09350 0.01343
Wat1 0.22310 0.71850 0.34450 0.02647
Wat2 0.44970 0.21300 0.34520 0.03002
Wat3 0.63070 -0.00660 0.46290 0.02761
Wat4 0.39170 0.51310 0.51150 0.02178