#------------------------------------------------------------------------------
#$Date: 2024-05-09 10:47:05 +0200 (Thu 09 de May de 2024) $
#$Revision: 291792 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/12/9011260.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_9011260
loop_
_publ_author_name
'Wechsler, B. A.'
'Von Dreele, R. B.'
_publ_section_title
;Structure refinements of Mg2TiO4, MgTiO3 and MgTi2O5 by time-of-flight
 neutron powder diffraction Locality: synthetic Sample: T = 773 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              542
_journal_page_last               549
_journal_paper_doi               10.1107/S010876818900786X
_journal_volume                  45
_journal_year                    1989
_chemical_compound_source        Synthetic
_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                   5.9748
_cell_length_b                   5.9748
_cell_length_c                   8.414
_cell_formula_units_Z            4
_cell_volume                     300.365
_database_code_amcsd             0009833
_diffrn_ambient_temperature      773
_exptl_crystal_density_diffrn    3.549
_cod_original_formula_sum        'Mg2 Ti O4'
_cod_database_code               9011260
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 0.25270 0.25270 0.37500 1.00000 0.00510
TiM1 0.00000 0.24440 0.00000 0.08500 0.00320
MgM1 0.00000 0.24440 0.00000 0.91500 0.00320
TiM2 0.50000 0.24020 0.00000 0.91500 0.00320
MgM2 0.50000 0.24020 0.00000 0.08500 0.00320
O1 -0.02610 0.73770 0.25220 1.00000 0.00500
O2 0.51820 0.26050 0.23300 1.00000 0.00620
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009833
