#------------------------------------------------------------------------------
#$Date: 2023-05-10 19:44:19 +0200 (Wed 10 de May de 2023) $
#$Revision: 283658 $
#$URL: svn://www.crystallography.net/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_structural     Rb2PtBr4*H2O
_chemical_formula_sum            'Br4 H2 O Pt Rb2'
_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_formula_units_Z            4
_cell_length_a                   14.112
_cell_length_b                   10.885
_cell_length_c                   6.917
_cell_volume                     1062.514
_database_code_amcsd             0014761
_exptl_crystal_density_diffrn    4.387
_cod_original_formula_sum        'Rb2 Pt Br4 O H2'
_cod_database_code               9009289
_amcsd_formula_title             Rb2PtBr4*H2O
loop_
_space_group_symop_operation_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
_atom_site_type_symbol
_atom_site_attached_hydrogens
Rb 0.37190 0.52520 0.71580 ? Rb 0
Pt 0.12250 0.75000 0.72050 ? Pt 0
Br1 0.12230 0.97350 0.71790 ? Br 0
Br2 0.27200 0.25000 0.94200 ? Br 0
Br3 0.52080 0.75000 0.49420 ? Br 0
Wat 0.13830 0.25000 0.45880 0.08200 O 2
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9574 2023-05-10 09:00:05Z saulius
;
2023-05-10T18:51:33+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0014761
