#------------------------------------------------------------------------------
#$Date: 2024-05-02 13:48:35 +0300 (Thu, 02 May 2024) $
#$Revision: 291455 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/73/9007371.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_9007371
loop_
_publ_author_name
'Chakhmouradian, A. R.'
'McCammon, C. A.'
_publ_section_title
;
 Schorlomite: a discussion of the crystal chemistry, formula,
 and inter-species boundaries
 Garnet
 Sample: Magnet Cove alkaline complex, Hot Springs County, Arkansas
;
_journal_name_full               'Physics and Chemistry of Minerals'
_journal_page_first              277
_journal_page_last               289
_journal_paper_doi               10.1007/s00269-005-0466-7
_journal_volume                  32
_journal_year                    2005
_chemical_formula_sum
;Al0.157 Ca2.915 Fe1.341 Mg0.158 Mn0.034 Na0.02 Nb0.002 O12 Si2.263 Ti1.054
 Zr0.056
;
_chemical_name_mineral           Schorlomite
_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                   12.1524
_cell_length_b                   12.1524
_cell_length_c                   12.1524
_cell_formula_units_Z            8
_cell_volume                     1794.676
_database_code_amcsd             0008964
_exptl_crystal_density_diffrn    3.800
_cod_original_cell_volume        1794.677
_cod_original_sg_symbol_H-M      'I a 3 d'
_cod_original_formula_sum
'Ca2.915 Fe1.341 Na.02 Mn.034 Ti1.054 Mg.158 Zr.056 Nb.002 Si2.263 Al.157 O12'
_cod_database_code               9007371
loop_
_space_group_symop_operation_xyz
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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
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3/4+y,1/4+x,1/4-z
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y,z,x
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z,x,y
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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
CaX 0.12500 0.00000 0.25000 0.97170 0.00970
Fe2+X 0.12500 0.00000 0.25000 0.01030 0.00970
NaX 0.12500 0.00000 0.25000 0.00670 0.00970
MnX 0.12500 0.00000 0.25000 0.01130 0.00970
Ti4+Y 0.00000 0.00000 0.00000 0.52700 0.00590
Fe3+Y 0.00000 0.00000 0.00000 0.26500 0.00590
Fe2+Y 0.00000 0.00000 0.00000 0.10000 0.00590
MgY 0.00000 0.00000 0.00000 0.07900 0.00590
ZrY 0.00000 0.00000 0.00000 0.02800 0.00590
NbY 0.00000 0.00000 0.00000 0.00100 0.00590
SiZ 0.37500 0.00000 0.25000 0.75430 0.00600
Fe3+Z 0.37500 0.00000 0.25000 0.19330 0.00600
AlZ 0.37500 0.00000 0.25000 0.05230 0.00600
O 0.03706 0.04822 0.65335 1.00000 0.01120
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0008964
