#------------------------------------------------------------------------------
#$Date: 2024-08-03 13:19:43 +0300 (Sat, 03 Aug 2024) $
#$Revision: 293658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/26/9012629.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_9012629
loop_
_publ_author_name
'Belokoneva, E. L.'
'Pletnev, P. A.'
'Spiridonov, E. M.'
_publ_section_title
;Crystal structure of low-manganese tinzenite (severginite) Note: O2 position
 not included in the paper, so we deduced it from the reported bondlengths
 Locality: Tungatarovskoe manganese deposit, Izhevsk, Udmurt Republic, Russia
;
_journal_name_full               'Crystallography Reports'
_journal_page_first              934
_journal_page_last               937
_journal_volume                  42
_journal_year                    1997
_chemical_formula_sum            'Al1.8 B Ca1.65 Fe0.2 H Mg0.1 Mn1.2 O16 Si4'
_chemical_name_mineral           Manganaxinite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.84
_cell_angle_beta                 98.16
_cell_angle_gamma                77.34
_cell_formula_units_Z            2
_cell_length_a                   7.162
_cell_length_b                   9.207
_cell_length_c                   8.972
_cell_volume                     571.390
_exptl_crystal_density_diffrn    3.338
_cod_duplicate_entry             9009949
_cod_original_formula_sum        'Ca1.65 Mn1.2 Mg.1 (Fe.2 Al1.8) Si4 B O16 H'
_cod_database_code               9012629
loop_
_symmetry_equiv_pos_as_xyz
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_type_symbol
_atom_site_attached_hydrogens
Ca1 0.74636 0.34794 0.39465 0.82500 Ca 0
Mn1 0.74636 0.34794 0.39465 0.17500 Mn 0
Ca2 0.18273 0.10074 0.08367 0.82500 Ca 0
Mn2 0.18273 0.10074 0.08367 0.17500 Mn 0
Mn 0.76769 0.59176 0.11298 0.85000 Mn 0
Mg 0.76769 0.59176 0.11298 0.10000 Mg 0
Fe1 0.05266 0.80046 0.25434 0.12000 Fe 0
Al1 0.05266 0.80046 0.25434 0.88000 Al 0
Al2 0.35180 0.93610 0.42095 0.92000 Al 0
Fe2 0.35180 0.93610 0.42095 0.08000 Fe 0
Si1 0.21046 0.45001 0.23341 1.00000 Si 0
Si2 0.21906 0.27451 0.52291 1.00000 Si 0
Si3 0.69890 0.25686 0.01140 1.00000 Si 0
Si4 0.64166 0.01895 0.23042 1.00000 Si 0
B 0.46210 0.63453 0.28681 1.00000 B 0
O1 0.05280 0.60280 0.19080 1.00000 O 0
O2 0.23170 0.33980 0.09400 1.00000 O 0
O3 0.41900 0.48700 0.31161 1.00000 O 0
O4 0.13630 0.37140 0.36900 1.00000 O 0
O5 0.02150 0.24240 0.56380 1.00000 O 0
O6 0.32600 0.38010 0.64490 1.00000 O 0
O7 0.38080 0.12730 0.49600 1.00000 O 0
O8 0.53450 0.34340 0.87720 1.00000 O 0
O9 0.87610 0.15570 0.93330 1.00000 O 0
O10 0.76800 0.36850 0.13820 1.00000 O 0
O11 0.60470 0.13452 0.08730 1.00000 O 0
O12 0.43620 0.98180 0.24360 1.00000 O 0
O13 0.72110 0.09960 0.38470 1.00000 O 0
O14 0.79360 0.87350 0.17790 1.00000 O 0
O15 0.32550 0.74630 0.35440 1.00000 O 0
O-H16 0.09600 0.99560 0.32250 1.00000 O 1
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:54:09+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:21:48+03:00
;Changed the following '_atom_site_aniso_label' values:
'OH16' -> 'O-H16'
;
