#------------------------------------------------------------------------------
#$Date: 2012-02-28 17:44:07 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009289.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_9009289
loop_
_publ_author_name
'Rodek, E.'
'Sterzel, W.'
'Bartl, H.'
'Schuckmann, W.'
_publ_section_title
;
 Kristallstruktur von Rb2PtBr4*H2O
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              277
_journal_page_last               281
_journal_volume                  1979
_journal_year                    1979
_chemical_formula_sum            'Br4 H2 O Pt Rb2'
_chemical_name_mineral           Rb2PtBr4*H2O
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   14.112
_cell_length_b                   10.885
_cell_length_c                   6.917
_cell_volume                     1062.514
_exptl_crystal_density_diffrn    4.387
_[local]_cod_chemical_formula_sum_orig 'Rb2 Pt Br4 O H2'
_cod_database_code               9009289
_amcsd_database_code             AMCSD#0011846
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,1/2+y,-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
1/2+x,y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-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
Rb 0.03720 0.04890 0.02590 -0.00090 0.00370 -0.00010
Pt 0.02370 0.02520 0.01290 0.00000 0.00060 0.00000
Br1 0.04390 0.02900 0.02430 0.00150 0.00960 -0.00010
Br2 0.04080 0.03940 0.02360 0.00000 -0.01210 0.00000
Br3 0.03640 0.03750 0.02010 0.00000 -0.01310 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rb 0.37190 0.52520 0.71580 ?
Pt 0.12250 0.75000 0.72050 ?
Br1 0.12230 0.97350 0.71790 ?
Br2 0.27200 0.25000 0.94200 ?
Br3 0.52080 0.75000 0.49420 ?
Wat 0.13830 0.25000 0.45880 0.08200