#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$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_formula_units_Z            12
_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_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
