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#$Date: 2024-05-23 12:45:01 +0300 (Thu, 23 May 2024) $
#$Revision: 292002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/44/9014443.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_9014443
loop_
_publ_author_name
'Righter, K.'
'Sutton, S.'
'Danielson, L.'
'Pando, K.'
'Schmidt, G.'
'Yang, H.'
'Berthet, S.'
'Newville, M.'
'Choi, Y.'
'Downs, R. T.'
'Malavergne, V.'
_publ_section_title
;
 The effect of fO2 on the partitioning and valence of V and Cr in garnet/melt
 pairs and the relation to terrestrial mantle V and Cr content
 Note: R090043
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1278
_journal_page_last               1290
_journal_paper_doi               10.2138/am.2011.3690
_journal_volume                  96
_journal_year                    2011
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Ca2.907 O12 Si3 V1.934'
_chemical_name_mineral           Goldmanite
_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                   12.0790
_cell_length_b                   12.0790
_cell_length_c                   12.0790
_cell_formula_units_Z            8
_cell_volume                     1762.353
_database_code_amcsd             0018453
_exptl_crystal_density_diffrn    3.703
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum        'Ca2.907 V1.934 Si3 O12'
_cod_database_code               9014443
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
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-y,+z,1/2+x
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1/4+y,1/4-x,3/4+z
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1/4-z,3/4-y,3/4+x
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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
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-x,-y,-z
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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
Ca 0.12500 0.00000 0.25000 0.96900 0.00740
V 0.00000 0.00000 0.00000 0.96700 0.00530
Si 0.37500 0.00000 0.25000 1.00000 0.00520
O 0.03930 0.04810 0.65510 1.00000 0.00920
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0018453
