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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/1/53/19/1531987.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_1531987
loop_
_publ_author_name
'Post, J.E.'
'Heaney, P.J.'
'Hanson, J.'
_publ_section_title
;
 Synchrotron X-ray diffraction study of the structure and dehydration
 behavior of todorokite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              142
_journal_page_last               150
_journal_volume                  88
_journal_year                    2003
_chemical_formula_sum            'Ca0.15 H8 K0.01 Mg0.45 Mn6 Na0.42 O16'
_chemical_name_systematic
'Mg0.45 Na0.42 Ca0.15 K0.01 Mn6 O12 (H2 O)4.0'
_space_group_IT_number           10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.47
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   9.769
_cell_length_b                   2.8512
_cell_length_c                   9.56
_cell_volume                     265.468
_citation_journal_id_ASTM        AMMIAY
_cod_data_source_file            Post_AMMIAY_2003_1791.cif
_cod_data_source_block           H8Ca0.15K0.01Mg0.45Mn6Na0.42O16
_cod_original_cell_volume        265.4683
_cod_original_formula_sum        'H8 Ca0.15 K0.01 Mg0.45 Mn6 Na0.42 O16'
_cod_database_code               1531987
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,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
O2 O-2 0.418 0 0.096 1 0.0
O7 O-2 0.421 0 0.391 0.84 0.0
Mn1 Mn+4 0.5 0.5 0 1 0.0
O8 O-2 0.655 0.5 0.373 0.715 0.0
Mg1 Mg+2 0.5 0.5 0.5 0.45 0.0
O1 O-2 0.148 0.5 0.084 1 0.0
O9 O-2 0.626 0.5 0.672 0.445 0.0
O3 O-2 0.669 0.5 0.102 1 0.0
O6 O-2 0.89 0 0.65 1 0.0
Na1 Na+1 0.655 0.5 0.373 0.21 0.0
Mn4 Mn+3 0.9725 0.5 0.765 1 0.0
O5 O-2 0.905 0.5 0.395 1 0.0
Mn3 Mn+4 0 0 0.5 1 0.0
O4 O-2 0.91 0 0.15 1 0.0
Mn2 Mn+3 0.7638 0 0.0002 1 0.0
Ca1 Ca+2 0.655 0.5 0.373 0.075 0.0
