data_global
_amcsd_formula_title 'CaFe2O4'
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 = 63.3 GPa
;
_database_code_amcsd 0004768
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Fe2 O4'
_cell_length_a 8.376
_cell_length_b 9.551
_cell_length_c 8.353
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 668.233
_exptl_crystal_density_diffrn      6.434
_symmetry_space_group_name_H-M 'P n a m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,1/2-y,z'
  '1/2-x,1/2+y,-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ca1   0.78000   0.33200   0.25000
Ca2   0.71500   0.85100   0.08500
Fe1   0.39700   0.39000   0.25000
Fe2   0.40300   0.89800   0.25000
Fe3   0.56700   0.61400   0.08700
Fe4   0.08700   0.39500   0.08200
O1   0.20800   0.83800   0.25000
O2   0.13600   0.53400   0.25000
O3   0.49400   0.22700   0.25000
O4   0.41000   0.57400   0.25000
O5   0.78700   0.16000   0.07300
O6   0.88500   0.47700   0.08300
O7   0.48500   0.77900   0.09000
O8   0.08500   0.07800   0.11600