#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/01/9000152.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_9000152
loop_
_publ_author_name
'Freed, R. L.'
'Peacor, D. R.'
_publ_section_title
;
 Refinement of the crystal structure of johannsenite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              709
_journal_page_last               720
_journal_volume                  52
_journal_year                    1967
_chemical_formula_sum            'Ca Mn O6 Si2'
_chemical_name_mineral           Johannsenite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.48
_cell_angle_gamma                90
_cell_length_a                   9.978
_cell_length_b                   9.156
_cell_length_c                   5.293
_cell_volume                     466.019
_exptl_crystal_density_diffrn    3.523
_[local]_cod_chemical_formula_sum_orig 'Ca Mn Si2 O6'
_cod_database_code               9000152
_amcsd_database_code             AMCSD#0000155
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca 0.00000 0.69810 0.75000 0.00735
Mn 0.00000 0.09470 0.75000 0.00608
Si 0.21290 0.40830 0.76370 0.00329
O1 0.37970 0.40700 0.84590 0.00494
O2 0.13680 0.25690 0.67050 0.00595
O3 0.15180 0.47940 0.00430 0.00507