#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/19/1531989.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_1531989
loop_
_publ_author_name
'Post, J.E.'
'Heaney, P.J.'
'von Dreele, R.B.'
'Hanson, J.C.'
_publ_section_title
;
 Neutron and temperature-resolved synchrotron X-ray powder diffraction
 study of akaganeite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              782
_journal_page_last               788
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Cl1.16 Fe7.6 H9.56 Ni0.4 O16'
_chemical_name_systematic        '(Fe7.6 Ni0.4) O6.44 (O H)9.56 Cl1.16'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.03
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   10.587
_cell_length_b                   3.0311
_cell_length_c                   10.515
_cell_volume                     337.429
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Post_AMMIAY_2003_1804.cif
_cod_data_source_block           H9.56Cl1.16Fe7.6Ni0.4O16
_cod_original_sg_symbol_Hall     '-C 2y (x,y,-x+z)'
_cod_original_formula_sum        'H9.56 Cl1.16 Fe7.6 Ni0.4 O16'
_cod_database_code               1531989
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z+1/2
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
Cl1 Cl-1 0 0.132 0 0.29 0.0
Ni1 Ni+2 0.8544 0 0.3424 0.05 0.0
Fe2 Fe+3 0.3452 0 0.145 0.95 0.0
H3 H+1 0.895 0 0.122 0.32 0.0
Fe1 Fe+3 0.8544 0 0.3424 0.95 0.0
O4 O-2 0.0374 0 0.325 1 0.0
Ni2 Ni+2 0.3452 0 0.145 0.05 0.0
H1 H+1 0.367 0.098 0.626 0.5 0.0
O1 O-2 0.663 0 0.2883 1 0.0
O3 O-2 0.2946 0 0.3351 1 0.0
H2 H+1 0.348 0.056 0.405 0.5 0.0
O2 O-2 0.662 0 0.0429 1 0.0
