data_global
_chemical_name_mineral 'Ulvospinel'
loop_
_publ_author_name
'Bosi F'
'Halenius U'
'Skogby H'
_journal_name_full 'American Mineralogist'
_journal_volume 99 
_journal_year 2014
_journal_page_first 847
_journal_page_last 851
_publ_section_title
;
 Crystal chemistry of the ulvospinel-qandilite series.
 Note: sample T2
;
_database_code_amcsd 0020134
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Mg.29 Fe1.768 Ti.94 O4'
_cell_length_a 8.5184
_cell_length_b 8.5184
_cell_length_c 8.5184
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 618.122
_exptl_crystal_density_diffrn      4.616
_symmetry_space_group_name_H-M 'F d -3 m'
loop_
_space_group_symop_operation_xyz
  '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'
  '3/4+z,-x,3/4+y'
  '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'
  '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'
  '1/2+x,3/4-z,1/4-y'
  '1/2+x,1/4-z,3/4-y'
  '+x,3/4-z,3/4-y'
  '+x,1/4-z,1/4-y'
  '1/2-z,3/4+y,1/4+x'
  '1/2-z,1/4+y,3/4+x'
  '-z,3/4+y,3/4+x'
  '-z,1/4+y,1/4+x'
  '1/2+y,3/4-x,1/4-z'
  '1/2+y,1/4-x,3/4-z'
  '+y,3/4-x,3/4-z'
  '+y,1/4-x,1/4-z'
  '1/2-x,3/4+z,1/4+y'
  '1/2-x,1/4+z,3/4+y'
  '-x,3/4+z,3/4+y'
  '-x,1/4+z,1/4+y'
  '1/2+z,3/4-y,1/4-x'
  '1/2+z,1/4-y,3/4-x'
  '+z,3/4-y,3/4-x'
  '+z,1/4-y,1/4-x'
  '1/2-y,3/4+x,1/4+z'
  '1/2-y,1/4+x,3/4+z'
  '-y,3/4+x,3/4+z'
  '-y,1/4+x,1/4+z'
  'x,1/2+z,1/2+y'
  'x,+z,+y'
  '1/2+x,1/2+z,+y'
  '1/2+x,+z,1/2+y'
  '-z,1/2-y,1/2-x'
  '-z,-y,-x'
  '1/2-z,1/2-y,-x'
  '1/2-z,-y,1/2-x'
  'y,1/2+x,1/2+z'
  'y,+x,+z'
  '1/2+y,1/2+x,+z'
  '1/2+y,+x,1/2+z'
  '-x,1/2-z,1/2-y'
  '-x,-z,-y'
  '1/2-x,1/2-z,-y'
  '1/2-x,-z,1/2-y'
  'z,1/2+y,1/2+x'
  'z,+y,+x'
  '1/2+z,1/2+y,+x'
  '1/2+z,+y,1/2+x'
  '-y,1/2-x,1/2-z'
  '-y,-x,-z'
  '1/2-y,1/2-x,-z'
  '1/2-y,-x,1/2-z'
  '3/4+z,1/4+x,1/2-y'
  '3/4+z,3/4+x,-y'
  '1/4+z,1/4+x,-y'
  '1/4+z,3/4+x,1/2-y'
  '3/4-y,1/4-z,1/2+x'
  '3/4-y,3/4-z,+x'
  '1/4-y,1/4-z,+x'
  '1/4-y,3/4-z,1/2+x'
  '3/4+x,1/4+y,1/2-z'
  '3/4+x,3/4+y,-z'
  '1/4+x,1/4+y,-z'
  '1/4+x,3/4+y,1/2-z'
  '3/4-z,1/4-x,1/2+y'
  '3/4-z,3/4-x,+y'
  '1/4-z,1/4-x,+y'
  '1/4-z,3/4-x,1/2+y'
  '3/4+y,1/4+z,1/2-x'
  '3/4+y,3/4+z,-x'
  '1/4+y,1/4+z,-x'
  '1/4+y,3/4+z,1/2-x'
  '3/4-x,1/4-y,1/2+z'
  '3/4-x,3/4-y,+z'
  '1/4-x,1/4-y,+z'
  '1/4-x,3/4-y,1/2+z'
  '-z,3/4+x,3/4+y'
  '-z,1/4+x,1/4+y'
  '1/2-z,3/4+x,1/4+y'
  '1/2-z,1/4+x,3/4+y'
  'y,3/4-z,3/4-x'
  'y,1/4-z,1/4-x'
  '1/2+y,3/4-z,1/4-x'
  '1/2+y,1/4-z,3/4-x'
  '-x,3/4+y,3/4+z'
  '-x,1/4+y,1/4+z'
  '1/2-x,3/4+y,1/4+z'
  '1/2-x,1/4+y,3/4+z'
  'z,3/4-x,3/4-y'
  'z,1/4-x,1/4-y'
  '1/2+z,3/4-x,1/4-y'
  '1/2+z,1/4-x,3/4-y'
  '-y,3/4+z,3/4+x'
  '-y,1/4+z,1/4+x'
  '1/2-y,3/4+z,1/4+x'
  '1/2-y,1/4+z,3/4+x'
  'x,3/4-y,3/4-z'
  'x,1/4-y,1/4-z'
  '1/2+x,3/4-y,1/4-z'
  '1/2+x,1/4-y,3/4-z'
  '1/4-x,1/2+z,3/4-y'
  '1/4-x,+z,1/4-y'
  '3/4-x,1/2+z,1/4-y'
  '3/4-x,+z,3/4-y'
  '1/4+z,1/2-y,3/4+x'
  '1/4+z,-y,1/4+x'
  '3/4+z,1/2-y,1/4+x'
  '3/4+z,-y,3/4+x'
  '1/4-y,1/2+x,3/4-z'
  '1/4-y,+x,1/4-z'
  '3/4-y,1/2+x,1/4-z'
  '3/4-y,+x,3/4-z'
  '1/4+x,1/2-z,3/4+y'
  '1/4+x,-z,1/4+y'
  '3/4+x,1/2-z,1/4+y'
  '3/4+x,-z,3/4+y'
  '1/4-z,1/2+y,3/4-x'
  '1/4-z,+y,1/4-x'
  '3/4-z,1/2+y,1/4-x'
  '3/4-z,+y,3/4-x'
  '1/4+y,1/2-x,3/4+z'
  '1/4+y,-x,1/4+z'
  '3/4+y,1/2-x,1/4+z'
  '3/4+y,-x,3/4+z'
  '3/4-x,3/4-z,y'
  '3/4-x,1/4-z,1/2+y'
  '1/4-x,3/4-z,1/2+y'
  '1/4-x,1/4-z,y'
  '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'
  '1/4+z,1/4+y,-x'
  '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'
  '3/4+x,1/4+z,1/2-y'
  '1/4+x,3/4+z,1/2-y'
  '1/4+x,1/4+z,-y'
  '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'
  '1/4-z,1/4-y,x'
  '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'
  '-z,-x,-y'
  '-z,1/2-x,1/2-y'
  '1/2-z,-x,1/2-y'
  '1/2-z,1/2-x,-y'
  'y,z,x'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
  '-x,-y,-z'
  '-x,1/2-y,1/2-z'
  '1/2-x,-y,1/2-z'
  '1/2-x,1/2-y,-z'
  'z,x,y'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  '-y,-z,-x'
  '-y,1/2-z,1/2-x'
  '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
MgT   0.12500   0.12500   0.12500   0.07400   0.01118
FeT   0.12500   0.12500   0.12500   0.92600   0.01118
MgM   0.50000   0.50000   0.50000   0.10800   0.00859
FeM   0.50000   0.50000   0.50000   0.42100   0.00859
TiM   0.50000   0.50000   0.50000   0.47000   0.00859
O   0.26099   0.26099   0.26099   1.00000   0.01430
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
MgT 0.01118 0.01118 0.01118 0.00000 0.00000 0.00000
FeT 0.01118 0.01118 0.01118 0.00000 0.00000 0.00000
MgM 0.00859 0.00859 0.00859 -0.00077 -0.00077 -0.00077
FeM 0.00859 0.00859 0.00859 -0.00077 -0.00077 -0.00077
TiM 0.00859 0.00859 0.00859 -0.00077 -0.00077 -0.00077
O 0.01430 0.01430 0.01430 -0.00313 -0.00313 -0.00313