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#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/49/9004926.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_9004926
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: powder X-ray + neutron analysis
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              1043
_journal_page_last               1053
_journal_paper_doi               10.2113/gscanmin.43.3.1043
_journal_volume                  43
_journal_year                    2005
_chemical_formula_sum            'Ca0.903 Fe2.497 H Mn0.6 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                 90.167
_cell_angle_gamma                90
_cell_length_a                   13.0250
_cell_length_b                   8.8514
_cell_length_c                   5.8486
_cell_formula_units_Z            4
_cell_volume                     674.279
_database_code_amcsd             0006024
_exptl_crystal_density_diffrn    4.037
_cod_original_formula_sum        'Ca.903 Mn.6 Fe2.497 Si2 O9 H'
_cod_database_code               9004926
loop_
_space_group_symop_operation_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 0.81500 0.37290 0.76300 0.90300 0.00540
Mn 0.81500 0.37290 0.76300 0.09700 0.00540
Fe2+M11 0.89120 0.05040 0.00720 0.83000 0.00490
Fe3+M11 0.89120 0.05040 0.00720 0.17000 0.00490
Fe2+M12 0.88860 0.05010 0.49530 0.17000 0.00490
Fe3+M12 0.88860 0.05010 0.49530 0.83000 0.00490
MnM2 0.94210 0.73950 0.25610 0.50300 0.00490
Fe2+M2 0.94210 0.73950 0.25610 0.49700 0.00490
Si1 0.95870 0.36930 0.25990 1.00000 0.00370
Si2 0.68200 0.22620 0.24390 1.00000 0.00370
O1 0.01000 0.02700 0.73780 1.00000 0.00027
O21 0.93760 0.27310 0.01400 1.00000 0.00027
O22 0.93400 0.27220 0.47990 1.00000 0.00027
O3 0.77640 0.10710 0.25980 1.00000 0.00027
O41 0.67620 0.33300 0.02080 1.00000 0.00027
O42 0.66780 0.32580 0.48420 1.00000 0.00027
O5 0.58360 0.10180 0.26160 1.00000 0.00027
O6 0.60280 0.02150 0.76050 1.00000 0.00027
O7 0.79730 0.11200 0.74220 1.00000 0.00027
H 0.72850 0.06440 0.75490 1.00000 0.02050
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006024