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#$Date: 2010-06-10 18:11:07 +0300 (Thu, 10 Jun 2010) $
#$Revision: 1210 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004927.cif $
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#
# 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_9004927
loop_
_publ_author_name
'Zotov, N.'
'Kockelmann, W.'
'Jacobsen, S. D.'
'Mitov, I.'
'Paneva, D.'
'Vassileva, R. D.'
'Bonev, I. K.'
_publ_section_title
;
 Structure and cation order in manganilvaite:
 a combined X-ray-diffraction, neutron-diffraction and mossbauer study
 Sample: Ossikovo Pb-Zn skarn, Rhodope Mountains, Bulgaria
 Sample: single crystal X-ray analysis
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1043
_journal_page_last               1053
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum            'Ca Fe2.44 H Mn0.56 O9 Si2'
_chemical_name_mineral           Manganilvaite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.11
_cell_angle_gamma                90
_cell_length_a                   13.015
_cell_length_b                   8.8430
_cell_length_c                   5.8396
_cell_volume                     672.088
_exptl_crystal_density_diffrn    4.035
_[local]_cod_chemical_formula_sum_orig 'Ca Fe2.44 Mn.56 Si2 O9 H'
_cod_database_code               9004927
_amcsd_database_code             AMCSD#0005985
loop_
_symmetry_equiv_pos_as_xyz
x,y,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
Ca 0.81298 0.36996 0.75154 1.00000 0.00750
Fe2+M11 0.89021 0.04995 0.00689 0.83000 0.00734
Fe3+M11 0.89021 0.04995 0.00689 0.17000 0.00734
Fe2+M12 0.89018 0.05095 0.49337 0.17000 0.00704
Fe3+M12 0.89018 0.05095 0.49337 0.83000 0.00704
MnM2 0.93987 0.73906 0.24925 0.56000 0.00738
Fe2+M2 0.93987 0.73906 0.24925 0.44000 0.00738
Si1 0.95890 0.36741 0.24950 1.00000 0.00500
Si2 0.67971 0.22663 0.25110 1.00000 0.00520
O1 0.00920 0.02640 0.74430 1.00000 0.01020
O21 0.93660 0.27170 0.01580 1.00000 0.00780
O22 0.93610 0.27160 0.48440 1.00000 0.00790
O3 0.77670 0.10810 0.25260 1.00000 0.00770
O41 0.67150 0.32820 0.01850 1.00000 0.00790
O42 0.67130 0.33030 0.48210 1.00000 0.00740
O5 0.58450 0.10180 0.25150 1.00000 0.00680
O6 0.60330 0.02240 0.75130 1.00000 0.01070
O7 0.79780 0.11030 0.74740 1.00000 0.00760
H 0.73300 0.09400 0.74300 1.00000 0.00600