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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/1/53/19/1531934.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_1531934
loop_
_publ_author_name
'Neeraj, S.'
'Noy, M.L.'
'Rao, C.N.R.'
'Cheetham, A.K.'
_publ_section_title
;
 Sodalite networks formed by metal squarates
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              1231
_journal_page_last               1236
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C4 H4 Mn O6'
_chemical_name_systematic        'Mn (C4 O4) (H2 O)2'
_space_group_IT_number           148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   11.607
_cell_length_b                   11.607
_cell_length_c                   14.66
_cell_volume                     1710.427
_citation_journal_id_ASTM        SSSCFJ
_cod_data_source_file            Neeraj_SSSCFJ_2002_898.cif
_cod_data_source_block           C4H4Mn1O6
_cod_original_formula_sum        'C4 H4 Mn1 O6'
_cod_database_code               1531934
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
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 0.4833 0.1257 0.1137 1 0.0
O3 O-2 0.3497 0.2895 0.048 1 0.0
Mn1 Mn+2 0.3333 0.1667 0.1667 1 0.0
O1 O-2 0.1739 0.0084 0.0914 1 0.0
C1 C+1 0.4914 0.0565 0.0513 1 0.0
C2 C+1 0.4324 0.4052 0.0222 1 0.0
