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#$Date: 2024-05-29 17:00:33 +0300 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/66/9016641.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_9016641
loop_
_publ_author_name
'Helmholz, L.'
_publ_section_title
;
 The Crystal Structure of Neodymium Enneahydrate, Nd (Br O3)3 (H2
 O)9
 _cod_database_code 1010204
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1544
_journal_page_last               1550
_journal_paper_doi               10.1021/ja01875a062
_journal_volume                  61
_journal_year                    1939
_chemical_formula_sum            'Br3 Nd O18'
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.73
_cell_length_b                   11.73
_cell_length_c                   6.76
_cell_formula_units_Z            2
_cell_volume                     805.514
_database_code_amcsd             0017140
_exptl_crystal_density_diffrn    2.770
_cod_duplicate_entry             1010204
_cod_original_formula_sum        'Nd Br3 O18'
_cod_database_code               9016641
_amcsd_formula_title             'Br3 H18 Nd O18'
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x-y,x,1/2+z
-y,-x,z
-y,x-y,z
x-y,-y,1/2+z
-x,-y,1/2+z
x,x-y,z
-x+y,-x,z
y,x,1/2+z
y,-x+y,1/2+z
-x+y,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Nd1 0.33333 0.66667 0.25000 0
Br1 0.13000 -0.13000 0.73000 0
O1 0.42500 -0.42500 0.49000 2
O2 0.42500 -0.42500 0.01000 2
O3 0.21500 -0.21500 0.25000 2
O4 0.06500 0.36500 0.75000 0
O5 0.10500 -0.10500 0.53000 0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0017140
