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#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/72/2107202.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2107202
loop_
_publ_author_name
'Shoemaker, C.B.'
'Shoemaker, D.P.'
_publ_section_title
;
 Refinement of an R phase, Mn85.5 Si14.5
;
_journal_name_full               'Acta Crystallographica B (24,1968-38,1982)'
_journal_page_first              701
_journal_page_last               705
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'Mn44.1 Si8.9'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   10.871
_cell_length_b                   10.871
_cell_length_c                   19.18
_cell_volume                     1962.991
_citation_journal_id_ASTM        ACBCAR
_cod_data_source_file            Shoemaker_ACBCAR_1978_652.cif
_cod_data_source_block           Mn44.1Si8.9
_cod_database_code               2107202
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si6 Si 0.22082 0.19384 0.26438 0.29 0.0
Mn3 Mn 0.82738 0.58083 0.33475 0.67 0.0
Mn1 Mn 0 0 0.5 0.1 0.0
Si1 Si 0 0 0.5 0.9 0.0
Si3 Si 0.82738 0.58083 0.33475 0.33 0.0
Mn11 Mn 0.93499 0.55747 0.45581 1 0.0
Si4 Si 0.7192 0.61397 0.43464 0.28 0.0
Si2 Si 0 0 0.30574 0.73 0.0
Mn10 Mn 0.03583 0.25793 0.31676 1 0.0
Mn7 Mn 0 0 0.07392 1 0.0
Mn4 Mn 0.7192 0.61397 0.43464 0.72 0.0
Si5 Si 0.01953 0.13943 0.1946 0.19 0.0
Mn9 Mn 0.11075 0.26495 0.46582 1 0.0
Mn6 Mn 0.22082 0.19384 0.26438 0.71 0.0
Mn2 Mn 0 0 0.30574 0.27 0.0
Mn5 Mn 0.01953 0.13943 0.1946 0.81 0.0
Mn8 Mn 0.17434 0.12859 0.39824 1 0.0
