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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/9/00/52/9005289.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_9005289
loop_
_publ_author_name
'Hoffmann, C.'
'Armbruster, T.'
'Kunz, M.'
_publ_section_title
;
 Structure refinement of (001) disordered gaudefroyite Ca4Mn3[(BO3)3(CO3)O3]:
 Jahn-Teller-distortion in edge-sharing chains of MnO6 octahedra
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              7
_journal_page_last               19
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'C B3 Ca4 Mn3 O15'
_chemical_name_mineral           Gaudefroyite
_space_group_IT_number           176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   10.589
_cell_length_b                   10.589
_cell_length_c                   5.891
_cell_formula_units_Z            2
_cell_volume                     572.044
_database_code_amcsd             0006635
_exptl_crystal_density_diffrn    3.539
_cod_original_formula_sum        'Ca4 Mn3 B3 C O15'
_cod_database_code               9005289
loop_
_space_group_symop_operation_xyz
x,y,z
-x+y,-x,1/2-z
x-y,x,1/2+z
y,-x+y,-z
-y,x-y,z
x,y,1/2-z
-x,-y,1/2+z
x-y,x,-z
-x+y,-x,z
-y,x-y,1/2-z
y,-x+y,1/2+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
Ca1 0.33333 0.66667 0.25000 1.00000 0.00720
Ca2 0.13169 0.83212 0.25000 1.00000 0.00810
Mn 0.00000 0.50000 0.00000 1.00000 0.00460
B 0.21790 0.76850 0.75000 1.00000 0.00620
C 0.00000 0.00000 0.06990 0.50000 0.00880
O1 0.09260 0.47270 0.25000 1.00000 0.00570
O2 0.31690 0.91600 0.75000 1.00000 0.00970
O3 0.30300 0.47220 0.54390 1.00000 0.00830
O4 0.05340 0.91340 0.57380 0.50000 0.01290
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006635
