#------------------------------------------------------------------------------
#$Date: 2013-05-09 16:53:25 +0300 (Thu, 09 May 2013) $
#$Revision: 86000 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/58/9015830.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_9015830
loop_
_publ_author_name
'Yakovenchuk, V. N.'
'Keck, E.'
'Krivovichev, S. V.'
'Pakhomovsky, Y. A.'
'Selivanova, E. A.'
'Mikhailova, J. A.'
'Chernyatieva, A. P.'
'Ivanyuk, G. Y.'
_publ_section_title
;
 Whiteite-(CaMnMn), CaMnMn2Al2[PO4]4(OH)2*8H2O, a new mineral from the
 Hagendorf-Sud granitic pegmatite, Germany
;
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              2761
_journal_page_last               2771
_journal_volume                  76
_journal_year                    2012
_chemical_compound_source        'Hagendorf-Sud granitic pegmatite, Germany'
_chemical_formula_sum
'Al1.84 Ca0.93 Fe0.16 H18 Mg0.04 Mn2.96 O26 P4 Zn0.07'
_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                 111.740
_cell_angle_gamma                90
_cell_length_a                   15.020
_cell_length_b                   6.959
_cell_length_c                   10.137
_cell_volume                     984.199
_database_code_amcsd             0019707
_exptl_crystal_density_diffrn    2.774
_[local]_cod_chemical_formula_sum_orig
'(Ca.93 Zn.07) Mn2.96 Mg.04 (Al1.84 Fe.16) P4 O26 H18'
_cod_original_cell_volume        984.200
_cod_database_code               9015830
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_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
CaX 0.02930 0.00820 0.02300 0.00000 0.00460 0.00000
ZnX 0.02930 0.00820 0.02300 0.00000 0.00460 0.00000
MnM1 0.03000 0.01110 0.01490 0.00000 0.00880 0.00000
MgM1 0.03000 0.01110 0.01490 0.00000 0.00880 0.00000
MnM2a 0.03000 0.01110 0.01490 0.00000 0.00880 0.00000
MgM2a 0.03000 0.01110 0.01490 0.00000 0.00880 0.00000
MnM2b 0.01580 0.01220 0.01770 0.00070 0.00490 -0.00680
AlM3a 0.01640 0.01530 0.01900 0.00000 0.00730 0.00000
FeM3a 0.01640 0.01530 0.01900 0.00000 0.00730 0.00000
AlM3b 0.02090 0.00710 0.00900 -0.00030 0.00500 0.00210
FeM3b 0.02090 0.00710 0.00900 -0.00030 0.00500 0.00210
P1 0.01200 0.01050 0.02100 0.00140 0.00910 0.00230
P2 0.01510 0.01160 0.01650 0.00140 0.00290 -0.00180
O1 0.01780 0.00730 0.01240 0.00290 0.00700 0.00140
O2 0.02700 0.04700 0.03100 0.01600 0.01580 0.00900
O3 0.02500 0.02180 0.02000 -0.00300 0.00920 -0.00800
O4 0.05300 0.00770 0.04100 -0.00600 -0.01600 0.00040
O5 0.02500 0.01420 0.02810 0.00200 0.00360 0.00430
O6 0.02500 0.03800 0.02700 0.00700 0.00370 0.00600
O7 0.02700 0.02100 0.01020 -0.00100 0.00210 0.00080
O8 0.06700 0.00850 0.04000 0.00000 0.03600 0.00020
O-H9 0.05100 0.01060 0.02800 -0.00200 0.02260 -0.00300
Wat10 0.01410 0.00620 0.01530 -0.00010 0.00310 -0.00030
Wat11 0.04800 0.02400 0.02900 0.00500 0.00600 0.00170
Wat12 0.03900 0.02400 0.02500 -0.00600 -0.01300 -0.00200
Wat13 0.02300 0.03000 0.05900 -0.00600 0.02200 -0.01200
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 0.97570 0.00000 0.93000 0.02160
ZnX 0.25000 0.97570 0.00000 0.07000 0.02160
MnM1 0.25000 0.47880 0.00000 0.99000 0.01850
MgM1 0.25000 0.47880 0.00000 0.01000 0.01850
MnM2a 0.50000 0.00000 0.50000 0.97000 0.01560
MgM2a 0.50000 0.00000 0.50000 0.03000 0.01560
MnM2b 0.25000 0.49571 0.50000 1.00000 0.01670
AlM3a 0.00000 0.00000 0.00000 0.87000 0.01250
FeM3a 0.00000 0.00000 0.00000 0.13000 0.01250
AlM3b 0.00000 0.50000 0.00000 0.97000 0.01350
FeM3b 0.00000 0.50000 0.00000 0.03000 0.01350
P1 0.17754 0.25640 0.18605 1.00000 0.01530
P2 0.07970 0.74922 0.80459 1.00000 0.01210
O1 0.26860 0.22980 0.14940 1.00000 0.03360
O2 0.20160 0.28390 0.34240 1.00000 0.02180
O3 0.11740 0.07860 0.13570 1.00000 0.04340
O4 0.13170 0.43510 0.09610 1.00000 0.02420
O5 0.18900 0.70850 0.85600 1.00000 0.03180
O6 0.04560 0.77380 0.64500 1.00000 0.02060
O7 0.07090 0.93400 0.88170 1.00000 0.03410
O8 0.02790 0.58170 0.84230 1.00000 0.02760
O-H9 0.02060 0.75080 0.07980 1.00000 0.01260
Wat10 0.22000 0.72900 0.33910 1.00000 0.03580
Wat11 0.44960 0.22050 0.33880 1.00000 0.03640
Wat12 0.63530 0.99750 0.47730 1.00000 0.03540
Wat13 0.39400 0.51210 0.50990 1.00000 0.03110