#------------------------------------------------------------------------------
#$Date: 2024-05-16 08:36:09 +0200 (Thu 16 de May de 2024) $
#$Revision: 291877 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/25/9012531.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_9012531
loop_
_publ_author_name
'Aurivillius, K.'
_publ_section_title
;Least-squares refinement of the crystal structures of orthorhombic HgO and of
 Hg2O2NaI Locality: synthetic
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1305
_journal_page_last               1306
_journal_paper_doi               10.3891/acta.chem.scand.18-1305
_journal_volume                  18
_journal_year                    1964
_chemical_compound_source        Synthetic
_chemical_formula_structural     NaIHg2O2
_chemical_formula_sum            'Hg2 I Na O2'
_space_group_IT_number           180
_symmetry_space_group_name_Hall  'P 62 2 (0 0 4)'
_symmetry_space_group_name_H-M   'P 62 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.667
_cell_length_b                   6.667
_cell_length_c                   10.054
_cell_formula_units_Z            3
_cell_volume                     387.017
_database_code_amcsd             0011898
_exptl_crystal_density_diffrn    7.505
_cod_original_formula_sum        'Na I Hg2 O2'
_cod_database_code               9012531
_amcsd_formula_title             NaIHg2O2
loop_
_space_group_symop_operation_xyz
x,y,z
x,x-y,1/3-z
x-y,x,1/3+z
y,x,2/3-z
-y,x-y,2/3+z
-x+y,y,-z
-x,-y,z
-x,-x+y,1/3-z
-x+y,-x,1/3+z
-y,-x,2/3-z
y,-x+y,2/3+z
x-y,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.00000 0.00000 0.50000 -0.00963
I 0.50000 0.00000 0.00000 0.00545
Hg 0.50000 0.00000 0.33333 0.00215
O 0.15210 0.30420 0.00000 0.00152
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0011898
