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#$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $
#$Revision: 282068 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/10/9011075.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_9011075
loop_
_publ_author_name
'Marsh, R. E.'
_publ_section_title
;
 The centrosymmetric - noncentrosymmetric ambiguity: some more examples
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section A'
_journal_page_first              450
_journal_page_last               455
_journal_paper_doi               10.1107/S0108767393012796
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     Pd8Sb3
_chemical_formula_sum            'Pd8 Sb3'
_chemical_name_mineral           Mertieite-II
_space_group_IT_number           167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   7.6152
_cell_length_b                   7.6152
_cell_length_c                   43.032
_cell_volume                     2161.149
_database_code_amcsd             0009331
_exptl_crystal_density_diffrn    11.218
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               9011075
loop_
_space_group_symop_operation_xyz
x,y,z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
x,x-y,1/2+z
2/3+x,1/3+x-y,5/6+z
1/3+x,2/3+x-y,1/6+z
y,x,1/2-z
2/3+y,1/3+x,5/6-z
1/3+y,2/3+x,1/6-z
-x+y,y,1/2+z
2/3-x+y,1/3+y,5/6+z
1/3-x+y,2/3+y,1/6+z
-x,-x+y,1/2-z
2/3-x,1/3-x+y,5/6-z
1/3-x,2/3-x+y,1/6-z
-y,-x,1/2+z
2/3-y,1/3-x,5/6+z
1/3-y,2/3-x,1/6+z
x-y,-y,1/2-z
2/3+x-y,1/3-y,5/6-z
1/3+x-y,2/3-y,1/6-z
y,-x+y,-z
2/3+y,1/3-x+y,1/3-z
1/3+y,2/3-x+y,2/3-z
-x+y,-x,z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
-x,-y,-z
2/3-x,1/3-y,1/3-z
1/3-x,2/3-y,2/3-z
-y,x-y,z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
x-y,x,-z
2/3+x-y,1/3+x,1/3-z
1/3+x-y,2/3+x,2/3-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
Pd1 0.01720 0.02300 0.02070 0.00690 0.00170 -0.00210
Pd2 0.01200 0.02280 0.02620 0.00770 0.00360 0.00220
Pd3 0.02820 0.02820 0.02510 0.01410 0.00000 0.00000
Pd4 0.02260 0.02260 0.02310 0.01130 0.00000 0.00000
Sbl 0.01900 0.01810 0.01720 0.00910 0.00000 0.00000
Sb2 0.01740 0.01740 0.02250 0.00870 0.00000 0.00000
Sb3 0.01810 0.01810 0.02320 0.00900 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd1 0.33210 0.40280 0.05220 0.02170
Pd2 0.34040 0.03100 0.01750 0.02080
Pd3 0.00000 0.00000 0.21880 0.02720
Pd4 0.00000 0.00000 0.06200 0.02280
Sbl -0.31890 0.00000 0.25000 0.01820
Sb2 0.00000 0.00000 0.15700 0.01910
Sb3 0.00000 0.00000 0.00000 0.01980
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009331