#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9008286.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_9008286
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
_publ_section_title
;
 Crystal structure of synthetic Ca3Mn2O2[Si4O12]
 Note: stable only at P greater than 1.3 GPa
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              287
_journal_page_last               297
_journal_volume                  150
_journal_year                    1979
_chemical_formula_sum            'Ca3 Mn2 O14 Si4'
_chemical_name_mineral           Ca3Mn2Si4O14
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.27
_cell_angle_gamma                90
_cell_length_a                   14.263
_cell_length_b                   7.620
_cell_length_c                   10.025
_cell_volume                     1087.784
_exptl_crystal_density_diffrn    3.459
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_10072'
_[local]_cod_chemical_formula_sum_orig 'Ca3 Mn2 Si4 O14'
_cod_database_code               9008286
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,1/2+z
1/2+x,1/2-y,+z
-x,y,1/2-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca1 0.00000 0.33998 0.25000 0.01292
Ca2 0.19855 0.03078 0.23912 0.00912
Mn1 0.00000 0.00000 0.00000 0.00570
Mn2 0.00000 0.78757 0.25000 0.00671
Si1 0.32307 0.21004 0.98037 0.00621
Si2 0.37343 0.16181 0.52021 0.00646
O1 0.33375 0.00688 0.92714 0.00988
O2 0.27879 0.22938 0.59499 0.00963
O3 0.31786 0.21005 0.13822 0.01001
O4 0.44706 0.09704 0.63703 0.00912
O5 0.10262 0.16276 0.58584 0.00899
O6 0.08675 0.20621 0.08829 0.00912
O7 0.06569 0.03690 0.84803 0.00988
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 0.01890 0.01150 0.00868 0.00000 0.00498 0.00000
Ca2 0.00986 0.00927 0.00827 -0.00165 0.00144 -0.00108
Mn1 0.00657 0.00632 0.00426 0.00027 0.00079 0.00050
Mn2 0.00781 0.00685 0.00553 0.00000 -0.00094 0.00000
Si1 0.00729 0.00606 0.00513 0.00000 0.00000 0.00000
Si2 0.00709 0.00665 0.00568 -0.00011 0.00051 0.00023
O1 0.01418 0.00771 0.00756 0.00165 -0.00245 -0.00046
O2 0.00770 0.01362 0.00766 0.00148 0.00000 0.00070
O3 0.01418 0.00968 0.00614 -0.00082 0.00173 -0.00012
O4 0.01192 0.00709 0.00807 -0.00027 -0.00282 0.00019
O5 0.00996 0.00818 0.00944 -0.00192 0.00195 -0.00012
O6 0.01181 0.00818 0.00716 -0.00093 0.00036 0.00046
O7 0.01038 0.01259 0.00685 0.00280 0.00245 0.00313