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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/92/9009249.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009249
loop_
_publ_author_name
'Moore, P. B.'
'Araki, T.'
'Brunton, G. D.'
_publ_section_title
;
 Catoptrite, (Mn2+5Sb5+2)VI(Mn2+8Al4Si2)IVO28,
 a novel close-packed oxide sheet structure
 Locality: Langban, Sweden
;
_journal_name_full
'Neues Jahrbuch fur Mineralogie, Abhandlungen'
_journal_page_first              47
_journal_page_last               61
_journal_volume                  127
_journal_year                    1976
_chemical_formula_sum            'Al4 Mn13 O28 Sb2 Si2'
_chemical_name_mineral           Katoptrite
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.38
_cell_angle_gamma                90
_cell_length_a                   5.617
_cell_length_b                   23.02
_cell_length_c                   9.079
_cell_volume                     1150.865
_exptl_crystal_density_diffrn    4.530
_cod_original_formula_sum        'Mn13 Sb2 Al4 Si2 O28'
_cod_database_code               9009249
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 0.02550 0.01611 0.00193 0.00000 0.00000 0.00000
Mn2 0.00922 0.01879 0.05538 0.00000 0.01018 0.00000
Mn3 0.02151 0.02148 0.01886 0.00000 0.00273 0.00000
Sb 0.00737 0.01342 0.01565 0.00000 0.00273 0.00000
Mn4 0.01874 0.02416 0.02207 0.00000 0.00372 0.00208
Mn5 0.01920 0.01342 0.21270 -0.00642 0.00248 -0.00311
Al 0.01859 0.03490 0.04374 0.00000 0.02011 -0.00208
Si 0.02857 0.01074 0.01405 0.00000 0.00174 0.00000
O1 0.01567 0.02685 0.02689 0.00000 0.00596 0.00000
O2 0.02519 0.03490 0.01967 -0.01349 0.00472 -0.00208
O3 0.02243 0.02953 0.01806 -0.00064 -0.00199 0.00104
O4 0.02089 0.02416 0.01967 -0.00514 -0.00174 -0.00311
O5 0.04916 0.04295 0.02328 0.00000 0.00002 0.00000
O6 0.02995 0.05101 0.03813 0.00064 0.00993 -0.00104
O7 0.05330 0.02685 0.05619 -0.00642 0.01862 -0.00104
O8 0.03195 0.03490 0.03010 0.00193 0.00323 -0.00830
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 0.00000 0.00000 0.00000
Mn2 0.00000 0.28670 0.00000
Mn3 0.00000 0.42710 0.00000
Sb 0.00000 0.14180 0.00000
Mn4 0.78400 0.14360 0.36300
Mn5 0.27780 0.06980 0.34470
Al 0.27390 0.21430 0.33410
Si 0.77020 0.00000 0.32100
O1 0.69350 0.00000 0.12390
O2 0.19930 0.07580 0.11550
O3 0.73200 0.14180 0.11960
O4 0.18960 0.20910 0.11730
O5 0.06670 0.00000 0.35270
O6 0.64760 0.06130 0.37940
O7 0.59900 0.22160 0.36540
O8 0.16070 0.14860 0.39610