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#$Date: 2013-03-28 18:17:04 +0200 (Thu, 28 Mar 2013) $
#$Revision: 77586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011198.cif $
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#
# 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_9011198
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_structural     Mn66Ni20Si14
_chemical_formula_sum            'Mn3.28 Ni1.01 Si0.71'
_chemical_name_mineral           Mn66Ni20Si14
_space_group_IT_number           198
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   6.292
_cell_length_b                   6.292
_cell_length_c                   6.292
_cell_volume                     249.096
_exptl_crystal_density_diffrn    6.917
_[local]_cod_chemical_formula_sum_orig 'Mn3.28 Ni1.01 Si.71'
_cod_database_code               9011198
_amcsd_database_code             AMCSD#0009516
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+z
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 0.02096 0.01093 0.01087 0.00381 -0.00325 -0.00185
Ni2 0.00911 0.01083 0.01083 0.01083 -0.00024 -0.00024
Mn2 0.00353 0.01083 0.01083 0.01083 -0.00024 -0.00024
Si3 0.00899 0.00760 0.00760 0.00760 0.00008 0.00008
Ni3 0.00367 0.00760 0.00760 0.00760 0.00008 0.00008
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 0.12370 0.20302 0.45276 1.00000
Ni2 0.68551 0.68551 0.68551 0.72000
Mn2 0.68551 0.68551 0.68551 0.28000
Si3 0.06383 0.06383 0.06383 0.71000
Ni3 0.06383 0.06383 0.06383 0.29000