#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9011197.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_9011197
loop_
_publ_author_name
'Shoemaker, C. B.'
'Shoemaker, D. P.'
'Hopkins, T. E.'
'Yindepit, S.'
_publ_section_title
;
 Refinement of the structure of beta-manganese and of related phase in the
 Mn-Ni-Si system
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              3573
_journal_page_last               3576
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            Mn5
_chemical_name_mineral           Manganese-beta
_space_group_IT_number           213
_symmetry_space_group_name_Hall  'P 4bd 2ab 3'
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.315
_cell_length_b                   6.315
_cell_length_c                   6.315
_cell_volume                     251.837
_exptl_crystal_density_diffrn    7.245
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_9115'
_cod_database_code               9011197
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-z,1/2+x,1/2-y
-y,1/2+z,1/2-x
-x,1/2+y,1/2-z
1/4-x,3/4+z,1/4+y
1/4-z,3/4+y,1/4+x
1/4-y,3/4+x,1/4+z
3/4-x,3/4-z,3/4-y
3/4-z,3/4-y,3/4-x
3/4-y,3/4-x,3/4-z
1/2-z,-x,1/2+y
1/2-y,-z,1/2+x
1/2-x,-y,1/2+z
1/2+z,1/2-x,-y
1/2+y,1/2-z,-x
1/2+x,1/2-y,-z
1/4+x,1/4-z,3/4+y
1/4+z,1/4-y,3/4+x
1/4+y,1/4-x,3/4+z
3/4+x,1/4+z,1/4-y
3/4+z,1/4+y,1/4-x
3/4+y,1/4+x,1/4-z
z,x,y
y,z,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 0.06361 0.06361 0.06361
Mn2 0.12500 0.20224 0.45224
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
Mn1 0.00723 0.00723 0.00723 0.00000 0.00000 0.00000
Mn2 0.02608 0.00970 0.00970 0.00541 -0.00541 -0.00265