#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9010371.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_9010371
loop_
_publ_author_name
'Tribaudino, M.'
'Artoni, A.'
'Mavris, C.'
'Bersani, D.'
'Lottici, P. P.'
'Belletti, D.'
_publ_section_title
;
 Single-crystal X-ray and Raman investigation on melanophlogite from Varano
 Marchesi (Parma, Italy)
 Locality: Case Montanini, Varano Marchesi, Parma, Italy
;
_journal_name_full               'American Mineralogist'
_journal_page_first              88
_journal_page_last               94
_journal_volume                  93
_journal_year                    2008
_chemical_formula_sum            'C3.44 O46 Si23'
_chemical_name_mineral           Melanophlogite
_space_group_IT_number           223
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   13.399
_cell_length_b                   13.399
_cell_length_c                   13.399
_cell_volume                     2405.565
_[local]_cod_data_source_file    04490.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'P m 3 n'
_[local]_cod_chemical_formula_sum_orig 'Si23 O46 C3.44'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,-x,y
-y,z,-x
x,-y,z
-z,x,-y
y,-z,x
-x,y,-z
1/2+x,1/2-z,1/2-y
1/2-z,1/2+y,1/2+x
1/2+y,1/2-x,1/2-z
1/2-x,1/2+z,1/2+y
1/2+z,1/2-y,1/2-x
1/2-y,1/2+x,1/2+z
1/2+x,1/2+z,1/2+y
1/2-z,1/2-y,1/2-x
1/2+y,1/2+x,1/2+z
1/2-x,1/2-z,1/2-y
1/2+z,1/2+y,1/2+x
1/2-y,1/2-x,1/2-z
z,x,-y
-y,-z,x
x,y,-z
-z,-x,y
y,z,-x
-x,-y,z
-z,x,y
y,-z,-x
-x,y,z
z,-x,-y
-y,z,x
x,-y,-z
1/2-x,1/2+z,1/2-y
1/2+z,1/2-y,1/2+x
1/2-y,1/2+x,1/2-z
1/2+x,1/2-z,1/2+y
1/2-z,1/2+y,1/2-x
1/2+y,1/2-x,1/2+z
1/2-x,1/2-z,1/2+y
1/2+z,1/2+y,1/2-x
1/2-y,1/2-x,1/2+z
1/2+x,1/2+z,1/2-y
1/2-z,1/2-y,1/2+x
1/2+y,1/2+x,1/2-z
-z,-x,-y
y,z,x
-x,-y,-z
z,x,y
-y,-z,-x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Si1 0.00000 0.31079 0.11425 1.00000 0.03390
Si2 0.18264 0.18264 0.18264 1.00000 0.03060
Si3 0.25000 0.00000 0.50000 1.00000 0.02090
O1 0.09616 0.24660 0.13592 1.00000 0.07080
O2 0.00000 0.40601 0.18121 1.00000 0.08950
O3 0.34414 0.00000 0.00000 1.00000 0.04060
O4 0.25000 0.25000 0.25000 1.00000 0.09000
CH4-5 0.00000 0.00000 0.00000 0.71000 0.08200
CH4-56 0.50000 0.00000 0.25000 0.91000 0.30300
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
Si1 0.04270 0.02430 0.03480 0.00000 0.00000 -0.00660
Si2 0.03060 0.03060 0.03060 -0.00480 -0.00480 -0.00480
Si3 0.01770 0.02250 0.02250 0.00000 0.00000 0.00000
O1 0.06290 0.08280 0.06670 0.03190 -0.01010 0.01230
O2 0.16900 0.03870 0.06090 0.00000 0.00000 -0.03090
O3 0.03500 0.03520 0.05150 0.00000 0.00000 0.00000
O4 0.09040 0.09040 0.09040 -0.03700 -0.03700 -0.03700
CH4-5 0.08200 0.08200 0.08200 0.00000 0.00000 0.00000
CH4-56 0.36800 0.36800 0.17400 0.00000 0.00000 0.00000
_cod_database_code 9010371