data_global
_amcsd_formula_title 'CaTi2O4'
loop_
_publ_author_name
'Yamanaka T'
'Uchida A'
'Nakamoto Y'
_journal_name_full 'American Mineralogist'
_journal_volume 93 
_journal_year 2008
_journal_page_first 1874
_journal_page_last 1881
_publ_section_title
;
 Structural transition of post-spinel phases CaMn2O4, CaFe2O4, and CaTi2O4
 under high pressures up to 80 GPa
 Note: Pressure = 80 GPa
;
_database_code_amcsd 0004769
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Ti2 O4'
_cell_length_a 9.086
_cell_length_b 9.335
_cell_length_c 8.585
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 728.161
_exptl_crystal_density_diffrn      5.469
_symmetry_space_group_name_H-M 'B b m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,y,1/2+z'
  '-x,1/2+y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,-z'
  '1/2+x,1/2-y,1/2-z'
  'x,y,-z'
  '1/2+x,y,1/2-z'
  '-x,-y,z'
  '1/2-x,-y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,-z'
  '1/2-x,-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1   0.38100   0.25000   0.00000
Ca2   0.11800   0.75000   0.16600
Ti1   0.12700   0.06400   0.00000
Ti2   0.37200   0.93500   0.16670
O11   0.50000   0.00000   0.00000
O12   0.00000   0.00000   0.16670
O21   0.05900   0.25000   0.00000
O22   0.44000   0.75000   0.16600
O31   0.23000  -0.10600   0.00000
O32   0.26900   0.39300   0.16670