#------------------------------------------------------------------------------
#$Date: 2024-04-25 17:59:02 +0300 (Thu, 25 Apr 2024) $
#$Revision: 291351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/29/9002991.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_9002991
loop_
_publ_author_name
'O'Neill H St C'
'Redfern, S. A. T.'
'Kesson, S.'
'Short, S. M.'
_publ_section_title
;
 An in situ neutron diffraction study of cation disordering in synthetic
 qandilite Mg2TiO4 at high temperature
 Sample: First series, T = 90 C
;
_journal_name_full               'American Mineralogist'
_journal_page_first              860
_journal_page_last               865
_journal_volume                  88
_journal_year                    2003
_chemical_formula_structural     Mg2(TiO4)
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_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                   8.4469
_cell_length_b                   8.4469
_cell_length_c                   8.4469
_cell_formula_units_Z            8
_cell_volume                     602.687
_database_code_amcsd             0003080
_diffrn_ambient_temperature      363.15
_exptl_crystal_density_diffrn    3.537
_cod_original_sg_symbol_H-M      'F d 3 m'
_cod_original_formula_sum        '(Ti Mg2) O4'
_cod_database_code               9002991
loop_
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x,y,z
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
3/4+z,1/2-x,1/4+y
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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
3/4-y,+z,3/4-x
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
1/4-z,+x,1/4-y
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1/4+y,1/2-z,3/4+x
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3/4-x,+y,3/4-z
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1/2-z,-y,1/2-x
y,1/2+x,1/2+z
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1/2-y,1/2-x,-z
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1/4+z,3/4+x,1/2-y
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1/4-y,1/4-z,+x
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3/4+x,1/4+y,1/2-z
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3/4-y,3/4-x,z
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
3/4+x,3/4+z,-y
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3/4-z,3/4-y,x
3/4-z,1/4-y,1/2+x
1/4-z,3/4-y,1/2+x
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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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-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
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y,z,x
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
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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
1/2-y,1/2-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
Ti 0.50000 0.50000 0.50000 0.49750 0.00270
Mg 0.50000 0.50000 0.50000 0.50250 0.00270
MgT 0.12500 0.12500 0.12500 0.99500 0.00260
TiT 0.12500 0.12500 0.12500 0.00500 0.00260
O 0.26100 0.26100 0.26100 1.00000 0.00490
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0003080
