#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/11/9001109.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_9001109
loop_
_publ_author_name
'Bianchi, R.'
'Pilati, T.'
'Mannucci, G.'
_publ_section_title
;
 Crystal structure of grischunite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1225
_journal_page_last               1229
_journal_volume                  72
_journal_year                    1987
_chemical_compound_source
'the old manganese mine, Falotta, Graubunden, Switzerland'
_chemical_formula_sum            'As6 Ca2.121 Fe H4 Mn5 Na0.73 O26'
_chemical_name_mineral           Grischunite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.855
_cell_length_b                   13.487
_cell_length_c                   12.047
_cell_volume                     2088.653
_database_code_amcsd             0001131
_exptl_crystal_density_diffrn    4.140
_cod_original_formula_sum        'As6 Mn5 Fe Ca2.121 Na.73 O26 H4'
_cod_database_code               9001109
loop_
_space_group_symop_operation_xyz
x,y,z
x,1/2+y,1/2-z
-x,1/2-y,1/2+z
1/2-x,y,1/2+z
1/2+x,-y,1/2-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
As1 0.38647 0.30184 0.22290 1.00000
As2 0.10259 0.44276 0.24941 1.00000
As3 0.27068 0.12342 0.46957 1.00000
Mn1 0.14943 0.20588 0.22049 1.00000
Mn2 0.33363 0.04294 0.21900 0.50000
Fe2 0.33363 0.04294 0.21900 0.50000
Mn3 0.02378 0.26978 0.45401 1.00000
Ca1 0.26260 0.37250 0.49080 1.00000
Na 0.00000 0.00000 0.00000 0.73000
Ca2 0.00000 0.00000 0.00000 0.12100
O1 0.49990 0.26970 0.28270 1.00000
O2 0.40650 0.34290 0.09350 1.00000
O3 0.31400 0.19890 0.21190 1.00000
O4 0.32970 0.38640 0.30550 1.00000
O5 0.17040 0.54890 0.25390 1.00000
O6 0.16080 0.35810 0.16840 1.00000
O7 0.09290 0.40400 0.38070 1.00000
O8 -0.01140 0.46840 0.18730 1.00000
O9 0.19080 0.21050 0.41390 1.00000
O10 0.36320 0.19060 0.53730 1.00000
O11 0.20200 0.04330 0.54800 1.00000
O12 0.34140 0.04930 0.38570 1.00000
O13 -0.02570 0.11770 0.48430 1.00000
H1 0.03100 0.09000 0.55500 1.00000
H2 -0.00800 0.07800 0.42400 1.00000
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:08+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ca'  converted to 'Ca1'
duplicated label 'Ca' at index 9 converted to 'Ca2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001131
