#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/95/9009591.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_9009591
loop_
_publ_author_name
'Beran, A.'
'Zemann, J.'
_publ_section_title
;
 Refinement and comparison of the crystal structures of a dolomite and of
 an Fe-rich ankerite
;
_journal_coden_ASTM              TTMMDZ
_journal_issue                   4
_journal_name_full
;
 TMPM, Tschermaks Mineralogische und Petrographische Mitteilungen
;
_journal_page_first              279
_journal_page_last               286
_journal_paper_doi               10.1007/BF01081130
_journal_volume                  24
_journal_year                    1977
_chemical_compound_source        'Erzberg, Etage Dreikonig, Styria, Austria'
_chemical_formula_sum            'C2 Ca1.05 Fe0.63 Mg0.27 Mn0.05 O6'
_chemical_name_mineral           Ankerite
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.830
_cell_length_b                   4.830
_cell_length_c                   16.167
_cell_volume                     326.629
_database_code_amcsd             0015665
_exptl_crystal_density_diffrn    3.151
_cod_depositor_comments
;
 Updating bibliography and marking entry as being related to AMCSD entry
 0015665.

 Antanas Vaitkus,
 2018-07-06
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ca1.05 Fe.63 Mg.27 Mn.05 C2 O6'
_cod_database_code               9009591
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Ca1 0.00953 0.00953 0.00675 0.00476 0.00000 0.00000
Fe 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000
Mg 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000
Ca2 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000
Mn 0.00665 0.00665 0.00742 0.00332 0.00000 0.00000
C 0.00809 0.00809 0.00358 0.00405 0.00000 0.00000
O 0.00967 0.01364 0.01682 0.00770 -0.00284 -0.00346
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 0.00000 0.00000 0.00000 1.00000
Fe 0.00000 0.00000 0.50000 0.63000
Mg 0.00000 0.00000 0.50000 0.27000
Ca2 0.00000 0.00000 0.50000 0.05000
Mn 0.00000 0.00000 0.50000 0.05000
C 0.00000 0.00000 0.24420 1.00000
O 0.25060 -0.02830 0.24490 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
;
2024-08-07T19:39:56+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Ca'  converted to 'Ca1'
duplicated label 'Ca' at index 3 converted to 'Ca2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015665