#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/54/9005412.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_9005412
loop_
_publ_author_name
'Scordari, F.'
'Schingaro, E.'
'Pedrazzi, G.'
_publ_section_title
;
 Crystal chemistry of melanites from Mt. Vulture (Southern Italy)
 Sample: LC13
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              855
_journal_page_last               869
_journal_volume                  11
_journal_year                    1999
_chemical_compound_source        'Mt. Vulture, Southern Italy'
_chemical_formula_sum
'Al0.56 Ca2.781 Fe1.411 H0.156 Mg0.06 Mn0.06 O12 Si2.85 Ti0.251'
_chemical_name_mineral           Melanite
_space_group_IT_number           230
_symmetry_space_group_name_Hall  '-I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I a -3 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   12.014
_cell_length_b                   12.014
_cell_length_c                   12.014
_cell_formula_units_Z            8
_cell_volume                     1734.055
_database_code_amcsd             0006797
_exptl_crystal_density_diffrn    3.787
_cod_original_formula_sum
'Ca2.781 Mg.06 Mn.06 Fe1.411 Al.56 Ti.251 Si2.85 O12 H.156'
_cod_database_code               9005412
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
z,1/2-x,1/2+y
1/2+z,-x,+y
-y,1/2+z,1/2-x
1/2-y,+z,-x
x,1/2-y,1/2+z
1/2+x,-y,+z
-z,1/2+x,1/2-y
1/2-z,+x,-y
y,1/2-z,1/2+x
1/2+y,-z,+x
-x,1/2+y,1/2-z
1/2-x,+y,-z
3/4+x,1/4-z,3/4-y
1/4+x,3/4-z,1/4-y
3/4-z,1/4+y,3/4+x
1/4-z,3/4+y,1/4+x
3/4+y,1/4-x,3/4-z
1/4+y,3/4-x,1/4-z
3/4-x,1/4+z,3/4+y
1/4-x,3/4+z,1/4+y
3/4+z,1/4-y,3/4-x
1/4+z,3/4-y,1/4-x
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1/4-y,3/4+x,1/4+z
1/4+x,1/4+z,1/4+y
3/4+x,3/4+z,3/4+y
1/4-z,1/4-y,1/4-x
3/4-z,3/4-y,3/4-x
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3/4+z,3/4+y,3/4+x
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1/2+z,x,1/2-y
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-y,+z,1/2+x
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3/4-x,3/4+z,1/4-y
1/4-x,1/4+z,3/4-y
3/4+z,3/4-y,1/4+x
1/4+z,1/4-y,3/4+x
3/4-y,3/4+x,1/4-z
1/4-y,1/4+x,3/4-z
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1/4+x,1/4-z,3/4+y
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3/4+y,3/4-x,1/4+z
1/4+y,1/4-x,3/4+z
1/4-x,3/4-z,3/4+y
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3/4+z,1/4+y,1/4-x
1/4-y,3/4-x,3/4+z
3/4-y,1/4-x,1/4+z
1/4+x,3/4+z,3/4-y
3/4+x,1/4+z,1/4-y
1/4-z,3/4-y,3/4+x
3/4-z,1/4-y,1/4+x
1/4+y,3/4+x,3/4-z
3/4+y,1/4+x,1/4-z
-z,-x,-y
1/2-z,1/2-x,1/2-y
y,z,x
1/2+y,1/2+z,1/2+x
-x,-y,-z
1/2-x,1/2-y,1/2-z
z,x,y
1/2+z,1/2+x,1/2+y
-y,-z,-x
1/2-y,1/2-z,1/2-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
CaX 0.12500 0.00000 0.25000 0.92700 0.00785
MgX 0.12500 0.00000 0.25000 0.02000 0.00785
MnX 0.12500 0.00000 0.25000 0.02000 0.00785
FeX 0.12500 0.00000 0.25000 0.03300 0.00785
AlY 0.00000 0.00000 0.00000 0.28000 0.00608
FeY 0.00000 0.00000 0.00000 0.62000 0.00608
TiY 0.00000 0.00000 0.00000 0.10000 0.00608
SiZ 0.37500 0.00000 0.25000 0.95000 0.00583
FeZ 0.37500 0.00000 0.25000 0.02400 0.00583
TiZ 0.37500 0.00000 0.25000 0.01700 0.00583
O 0.03877 0.04775 0.65407 0.98700 0.00836
O-H 0.03877 0.04775 0.65407 0.01300 0.00836
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006797
