#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/1/1010204.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1010204
_chemical_name_systematic          'Neodymium tris(bromate) nonahydrate'
_chemical_formula_structural       'Nd (Br O3)3 (H2 O)9'
_chemical_formula_sum              'H18 Br3 Nd O18'
_publ_section_title
;
The Crystal Structure of Neodymium Enneahydrate, Nd (Br O~3~)~3~ (H~2~
O)~9~
;
_publ_author_name                  'Helmholz, L'
_journal_name_full                 'Journal of the American Chemical Society'
_journal_coden_ASTM                JACSAT
_journal_volume                    61
_journal_year                      1939
_journal_page_first                1544
_journal_page_last                 1550
_cell_length_a                     11.73(2)
_cell_length_b                     11.73(2)
_cell_length_c                     6.76(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       805.5
_cell_formula_units_Z              2
_exptl_crystal_density_meas        2.79
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Nd3+   3.000
  Br5+   5.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Nd1   Nd3+   2 b 0.3333 0.6667 0.25 1.  0 d
  Br1   Br5+   6 c 0.130(2) -0.130(2) 0.73(3) 1.  0 d
  O1    O2-    6 c 0.425(10) -0.425(10) 0.49(1) 1.  2 d
  O2    O2-    6 c 0.425(10) -0.425(10) 0.01(1) 1.  2 d
  O3    O2-    6 c 0.215(10) -0.215(10) 0.25(1) 1.  2 d
  O4    O2-   12 d 0.065(5) 0.365(5) 0.75(1) 1.  0 d
  O5    O2-    6 c 0.105(10) -0.105(10) 0.53(3) 1.  0 d
  H1    H1+    6 c -1. -1. -1. 6.  0 dum