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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/1/53/05/1530503.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_1530503
loop_
_publ_author_name
'O'Connor, C.J.'
'Deaver, B.S.jr.'
'Sinn, E.'
_publ_section_title
;
 Crystal structures of A2 Fe Cl5 (H2 O) (A = Rb(+), Cs(+)) and field
 dependent superconducting susceptometer measurements
;
_journal_name_full               'Journal of Chemical Physics'
_journal_page_first              5161
_journal_page_last               5167
_journal_volume                  70
_journal_year                    1979
_chemical_formula_sum            'Cl5 Cs2 Fe H2 O'
_chemical_name_systematic        'Cs2 Fe Cl5 (H2 O)'
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.442
_cell_length_b                   17.307
_cell_length_c                   8.077
_cell_volume                     1040.307
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            OConnor_JCPSA6_1979_438.cif
_cod_data_source_block           H2Cl5Cs2Fe1O1
_cod_original_formula_sum        'H2 Cl5 Cs2 Fe1 O1'
_cod_database_code               1530503
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
x,-y,-z
-x,y,-z+1/2
-x,-y,-z
x,y,-z-1/2
-x,y,z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,y+1/2,-z-1/2
-x+1/2,y+1/2,z
x+1/2,-y+1/2,z-1/2
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
Fe1 Fe+3 0 0.1219 0.25 1 0.0
Cl2 Cl-1 0.223 0.111 0.4585 1 0.0
Cl1 Cl-1 0 0.2531 0.25 1 0.0
Cs1 Cs+1 0 0.4706 0.25 1 0.0
Cs2 Cs+1 0 0.7548 0.25 1 0.0
O1 O-2 0 0.994 0.25 1 0.0
