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#$Date: 2014-07-12 11:06:43 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/46/9014600.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_9014600
loop_
_publ_author_name
'Grey, I. E.'
'Mumme, W. G.'
'Neville, S. M.'
'Wilson, N. C.'
'Birch, W. D.'
_publ_section_title
;
 Jahnsite - whiteite solid solutions and associated minerals in
 the phosphate pegmatite at Hagendorf-Sud, Bavaria, Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              969
_journal_page_last               978
_journal_volume                  74
_journal_year                    2010
_chemical_compound_source        'Hagendorf-Sud, Bavaria, Germany'
_chemical_formula_sum            'Al1.76 Ca Fe1.95 H18 Mg0.29 Mn O26 P4'
_chemical_name_mineral           Whiteite-(CaMnMn)
_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                 111.00
_cell_angle_gamma                90
_cell_length_a                   14.941
_cell_length_b                   6.9495
_cell_length_c                   10.054
_cell_volume                     974.594
_database_code_amcsd             0018316
_exptl_crystal_density_diffrn    2.782
_[local]_cod_chemical_formula_sum_orig 'Ca Mn Fe1.95 Mg.29 Al1.76 P4 O26 H18'
_cod_database_code               9014600
loop_
_space_group_symop_operation_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_occupancy
_atom_site_U_iso_or_equiv
CaX 0.25000 0.97700 0.00000 1.18000 0.03200
MnM1 0.25000 0.47980 0.00000 1.00000 0.01500
FeM2a 0.50000 0.00000 0.50000 0.86000 0.02030
MgM2a 0.50000 0.00000 0.50000 0.14000 0.02030
FeM2b 0.25000 0.49660 0.50000 0.85000 0.01880
MgM2b 0.25000 0.49660 0.50000 0.15000 0.01880
AlM3a 0.00000 0.00000 0.00000 0.80000 0.03200
FeM3a 0.00000 0.00000 0.00000 0.20000 0.03200
AlM3b 0.00000 0.50000 0.00000 0.96000 0.00700
FeM3b 0.00000 0.50000 0.00000 0.04000 0.00700
P1 0.17860 0.25740 0.18590 1.00000 0.01670
P2 0.07930 0.74890 0.80350 1.00000 0.01480
O1 0.27070 0.23190 0.15030 1.00000 0.02800
O2 0.20070 0.28700 0.34150 1.00000 0.03000
O3 0.11780 0.07710 0.13420 1.00000 0.03800
O4 0.13150 0.43530 0.09560 1.00000 0.02800
O5 0.18790 0.70870 0.85470 1.00000 0.03100
O6 0.04200 0.77660 0.64500 1.00000 0.02100
O7 0.06810 0.93070 0.88090 1.00000 0.02800
O8 0.02820 0.58670 0.84070 1.00000 0.02500
O-H9 0.02220 0.75060 0.07920 1.00000 0.01500
Wat10 0.22550 0.73140 0.34130 1.00000 0.04000
Wat11 0.45320 0.21570 0.33930 1.00000 0.03600
Wat12 0.63640 0.99840 0.47690 1.00000 0.03600
Wat13 0.39550 0.51210 0.50740 1.00000 0.03400
_journal_paper_doi 10.1180/minmag.2010.074.6.969