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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/05/1530530.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_1530530
loop_
_publ_author_name
'Pakhomov, V.I.'
'Sadikov, G.G.'
'Fedorov, P.M.'
_publ_section_title
;
 The structure of Cs3 Hg Br5 crystals
;
_journal_name_full               Kristallografiya
_journal_page_first              615
_journal_page_last               616
_journal_volume                  23
_journal_year                    1978
_chemical_formula_sum            'Br5 Cs3 Hg'
_chemical_name_systematic        'Cs3 Hg Br5'
_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                   9.33
_cell_length_b                   11.152
_cell_length_c                   14.003
_cell_volume                     1456.986
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Pakhomov_KRISAJ_1978_425.cif
_cod_data_source_block           Br5Cs3Hg1
_cod_original_formula_sum        'Br5 Cs3 Hg1'
_cod_database_code               1530530
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
Cs2 Cs+1 0.4173 0.0209 0.1695 1 0.0
Cs1 Cs+1 0.4158 0.25 0.4501 1 0.0
Hg1 Hg+2 0.303 0.25 0.887 1 0.0
Br4 Br-1 0.3748 0.25 0.7107 1 0.0
Br3 Br-1 0.0425 0.25 0.5102 1 0.0
Br1 Br-1 0.1684 0.25 0.24 1 0.0
Br2 Br-1 0.1849 0.0517 0.9339 1 0.0
