#------------------------------------------------------------------------------
#$Date: 2024-04-18 17:56:43 +0200 (jue 18 de abr de 2024) $
#$Revision: 291269 $
#$URL: svn://www.crystallography.net/cod/cif/9/00/16/9001694.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_9001694
loop_
_publ_author_name
'Millard, R. L.'
'Peterson, R. C.'
'Hunter, B. K.'
_publ_section_title
;Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by
 17O MAS NMR and Rietveld refinement of X-ray diffraction data Sample: RLM446,
 Mg2TiO4
;
_journal_name_full               'American Mineralogist'
_journal_page_first              885
_journal_page_last               896
_journal_volume                  80
_journal_year                    1995
_chemical_formula_sum            'Mg2 O4 Ti'
_chemical_name_mineral           Qandilite
_space_group_IT_number           91
_symmetry_space_group_name_Hall  'P 4w 2c'
_symmetry_space_group_name_H-M   'P 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.97705
_cell_length_b                   5.97705
_cell_length_c                   8.4161
_cell_formula_units_Z            4
_cell_volume                     300.666
_database_code_amcsd             0001750
_exptl_crystal_density_diffrn    3.545
_cod_original_formula_sum        'Mg2 Ti O4'
_cod_database_code               9001694
loop_
_space_group_symop_operation_xyz
x,y,z
y,x,3/4-z
-y,x,1/4+z
-x,y,-z
-x,-y,1/2+z
-y,-x,1/4-z
y,-x,3/4+z
x,-y,1/2-z
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
Mg 0.25180 0.25180 0.37500 1.00000 0.00431
Ti1 0.00000 0.25020 0.00000 0.07400 0.00405
Mg1 0.00000 0.25020 0.00000 0.92600 0.00405
Ti2 0.50000 0.23910 0.00000 0.92600 0.00431
Mg2 0.50000 0.23910 0.00000 0.07400 0.00431
O1 -0.02640 0.73680 0.25260 1.00000 0.00367
O2 0.51880 0.26100 0.23290 1.00000 0.00393
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0001750
