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#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/68/1536837.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_1536837
loop_
_publ_author_name
'Rankin, D.A.'
_publ_section_title
;
 The chloro and bromo complexes of iridium(III) and iridium(IV). II.
 Structural chemistry of Ir(III) complexes
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              871
_journal_page_last               883
_journal_volume                  36
_journal_year                    1983
_chemical_formula_sum            'Br6 H2 Ir O Rb3'
_chemical_name_systematic        'Rb3 Ir Br6 H2 O'
_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                   12.768
_cell_length_b                   7.391
_cell_length_c                   14.982
_cell_volume                     1413.826
_citation_journal_id_ASTM        AJCHAS
_cod_data_source_file            Rankin_AJCHAS_1983_688.cif
_cod_data_source_block           H2Br6Ir1O1Rb3
_cod_original_formula_sum        'H2 Br6 Ir1 O1 Rb3'
_cod_database_code               1536837
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Br3 Br-1 0.3979 0.0137 -0.1533 1 0.0
Ir1 Ir+3 0.2742 0.25 -0.09761 1 0.0
Rb2 Rb+1 0.0584 -0.25 0.1458 1 0.0
Br1 Br-1 0.3625 0.25 0.0502 1 0.0
Rb3 Rb+1 0.3281 0.25 0.2737 1 0.0
Br4 Br-1 0.1519 0.0126 -0.0408 1 0.0
O1 O-2 0.063 0.25 0.155 1 0.0
Br2 Br-1 0.1855 0.25 -0.2464 1 0.0
Rb1 Rb+1 0.1106 0.25 -0.4644 1 0.0
