#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005294.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_9005294
loop_
_publ_author_name
'Lucchesi, S.'
'Russo, U.'
'Della Giusta, A.'
_publ_section_title
;
 Crystal chemistry and cation distribution in some
 Mn-rich natural and synthetic spinels
 Sample: JBS4
;
_journal_name_full               'European Journal of Mineralogy'
_journal_page_first              31
_journal_page_last               42
_journal_volume                  9
_journal_year                    1997
_chemical_formula_sum            'Al0.03 Fe2.004 Mg0.129 Mn0.832 O4 Zn0.007'
_chemical_name_mineral           Jacobsite
_space_group_IT_number           227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   8.4956
_cell_length_b                   8.4956
_cell_length_c                   8.4956
_cell_formula_units_Z            8
_cell_volume                     613.172
_database_code_amcsd             0006640
_exptl_crystal_density_diffrn    4.896
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        'Mg.129 Mn.832 Fe2.004 Zn.007 Al.03 O4'
_cod_database_code               9005294
loop_
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1/2+x,y,1/2+z
1/2+x,1/2+y,z
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1/4+z,1/2-x,3/4+y
1/4+z,-x,1/4+y
3/4-y,1/2+z,1/4-x
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1/4-y,1/2+z,3/4-x
1/4-y,+z,1/4-x
3/4+x,1/2-y,1/4+z
3/4+x,-y,3/4+z
1/4+x,1/2-y,3/4+z
1/4+x,-y,1/4+z
3/4-z,1/2+x,1/4-y
3/4-z,+x,3/4-y
1/4-z,1/2+x,3/4-y
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3/4+y,1/2-z,1/4+x
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1/4+y,1/2-z,3/4+x
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3/4+z,1/4+x,1/2-y
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1/4+z,3/4+x,1/2-y
3/4-y,1/4-z,1/2+x
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1/4-y,1/4-z,+x
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1/4+x,1/4+y,-z
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1/4+y,3/4+z,1/2-x
3/4-x,1/4-y,1/2+z
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3/4-y,1/4-x,1/2+z
1/4-y,3/4-x,1/2+z
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3/4+x,3/4+z,-y
3/4+x,1/4+z,1/2-y
1/4+x,3/4+z,1/2-y
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3/4-z,3/4-y,x
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3/4+y,1/4+x,1/2-z
1/4+y,3/4+x,1/2-z
1/4+y,1/4+x,-z
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1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
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1/2-x,1/2-y,-z
z,x,y
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
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1/2-y,-z,1/2-x
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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
MgT 0.12500 0.12500 0.12500 0.05180 0.01090
MnT 0.12500 0.12500 0.12500 0.70300 0.01090
FeT 0.12500 0.12500 0.12500 0.23920 0.01090
ZnT 0.12500 0.12500 0.12500 0.00680 0.01090
MgM 0.50000 0.50000 0.50000 0.03850 0.01050
AlM 0.50000 0.50000 0.50000 0.01480 0.01050
FeM 0.50000 0.50000 0.50000 0.88230 0.01050
MnM 0.50000 0.50000 0.50000 0.06460 0.01050
O 0.26100 0.26100 0.26100 1.00000 0.01210
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0006640
