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#$Date: 2015-07-12 18:33:34 +0300 (Sun, 12 Jul 2015) $
#$Revision: 147144 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/60/1526041.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_1526041
loop_
_publ_author_name
'Floros, N.'
'Raveau, B.'
'Michel, C.'
'Hervieu, M.'
_publ_section_title
;
 Calcium insertion in the Na4 Mn9 O18 tunnel structure: Na1.1 Ca1.8 Mn9
 O18
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              34
_journal_page_last               41
_journal_volume                  162
_journal_year                    2001
_chemical_formula_sum            'Ca2 Mn9 Na1.25 O18'
_chemical_name_systematic        'Na1.25 Ca2 Mn9 O18'
_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                   26.419
_cell_length_b                   5.6466
_cell_length_c                   9.1385
_cell_volume                     1363.259
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Floros_JSSCBI_2001_1731.cif
_cod_data_source_block           Ca2Mn9Na1.25O18
_cod_database_code               1526041
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
Ca1 Ca+2 0.1999 0.042 0.218 0.5 0.0
O12 O-2 0.7224 0.25 0.837 1 0.0
O10 O-2 0.8254 0.25 0.569 1 0.0
Ca2 Ca+2 0.0029 0.043 0.118 0.5 0.0
O13 O-2 0.5633 0.25 0.53 1 0.0
O8 O-2 0.8396 0.25 0.965 1 0.0
Mn4 Mn+3 0.1067 -0.004 0.012 1 0.0
O14 O-2 0.4367 0.25 0.47 1 0.0
Mn7 Mn+3 0.911 0.25 0.638 1 0.0
O3 O-2 0.3509 0 0.304 1 0.0
Mn3 Mn+4 0.6939 0.25 0.649 1 0.0
O6 O-2 0.9984 0.25 0.638 1 0.0
Mn2 Mn+4 0.3064 0.25 0.362 1 0.0
Mn6 Mn+3 0.0942 0.25 0.374 1 0.0
O7 O-2 0.1604 0.25 0.035 1 0.0
Mn5 Mn+3 0.3021 0.014 0.0445 1 0.0
O2 O-2 0.2715 0 0.416 1 0.0
O4 O-2 0.0739 0 0.506 1 0.0
Na1 Na+1 0.4124 0.25 0.203 0.625 0.0
O1 O-2 0.0992 0 0.259 1 0.0
Mn1 Mn+4 0 0 0.5 1 0.0
Na2 Na+1 0.5876 0.25 0.797 0.625 0.0
O5 O-2 0.0016 0.25 0.362 1 0.0
O9 O-2 0.1746 0.25 0.431 1 0.0
O11 O-2 0.2776 0.25 0.163 1 0.0
