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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/1/53/05/1530504.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_1530504
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 Fe H2 O Rb2'
_chemical_name_systematic        'Rb2 Fe Cl5 (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                   13.825
_cell_length_b                   9.918
_cell_length_c                   7.1
_cell_volume                     973.526
_citation_journal_id_ASTM        JCPSA6
_cod_data_source_file            OConnor_JCPSA6_1979_440.cif
_cod_data_source_block           H2Cl5Fe1O1Rb2
_cod_original_cell_volume        973.5261
_cod_original_formula_sum        'H2 Cl5 Fe1 O1 Rb2'
_cod_database_code               1530504
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
O1 O-2 -0.0057 0.25 0.996 1 0.0
Cl2 Cl-1 0.2461 0.25 0.6028 1 0.0
Cl4 Cl-1 0.104 0.01 0.8232 1 0.0
Rb1 Rb+1 0.3567 0.0002 0.8432 1 0.0
Cl3 Cl-1 0.0066 0.25 0.5475 1 0.0
Fe1 Fe+3 0.1153 0.25 0.8097 1 0.0
Cl1 Cl-1 0.2209 0.25 1.0693 1 0.0
