#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9005289.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_volume                     572.044
_exptl_crystal_density_diffrn    3.539
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_6246'
_[local]_cod_chemical_formula_sum_orig 'Ca4 Mn3 B3 C O15'
_cod_database_code               9005289
loop_
_symmetry_equiv_pos_as_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_
_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 0.00560 0.00560 0.01040 0.00280 0.00000 0.00000
Ca2 0.00740 0.00700 0.00970 0.00340 0.00000 0.00000
Mn 0.00420 0.00460 0.00410 0.00160 -0.00078 0.00026
B 0.00450 0.00580 0.00840 0.00270 0.00000 0.00000
C 0.00900 0.00900 0.00800 0.00460 0.00000 0.00000
O1 0.00530 0.00840 0.00460 0.00440 0.00000 0.00000
O2 0.00990 0.00590 0.01140 0.00260 0.00000 0.00000
O3 0.00670 0.01290 0.00640 0.00560 0.00020 0.00010
O4 0.01700 0.01400 0.01300 0.01130 0.00220 -0.00010