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#$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282053 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/56/9005699.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_9005699
loop_
_publ_author_name
'Ertl, A.'
'Pertlik, F.'
'Prem, M.'
'Post, J. E.'
'Kim, S. J.'
'Brandstatter, F.'
'Schuster, R.'
_publ_section_title
;
 Rancieite crystals from Friesach, Carinthia, Austria
 Note: Birnessite group
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              163
_journal_page_last               172
_journal_paper_doi               10.1127/0935-1221/2005/0017-0163
_journal_volume                  17
_journal_year                    2005
_chemical_compound_source        'Friesach, Carinthia, Austria'
_chemical_formula_sum            'Ca1.59 Mn0.167 O2.187'
_chemical_name_mineral           Rancieite
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   2.845
_cell_length_b                   2.845
_cell_length_c                   7.485
_cell_volume                     52.467
_database_code_amcsd             0007090
_exptl_crystal_density_diffrn    3.414
_cod_original_formula_sum        'Ca1.59 Mn.167 O2.187'
_cod_database_code               9005699
loop_
_space_group_symop_operation_xyz
x,y,z
y,-x+y,-z
-x+y,-x,z
-x,-y,-z
-y,x-y,z
x-y,x,-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 0.50000 0.00000 0.50000 0.53000 0.01773
Mn4+ 0.00000 0.00000 0.00000 0.16667 0.01773
O1 0.33333 0.66667 0.14000 0.33333 0.01773
O2 0.00000 0.00000 0.50000 0.32000 0.01773
O3 0.66667 0.33333 0.38000 0.60000 0.01773