data_global
_chemical_name_mineral 'Barioperovskite'
loop_
_publ_author_name
'Kwei G H'
'Lawson A C'
'Billinge S J L'
'Cheong S W'
_journal_name_full 'Journal of Physical Chemistry'
_journal_volume 97 
_journal_year 1993
_journal_page_first 2368
_journal_page_last 2377
_publ_section_title
;
 Structures of the ferroelectric phases of barium titanate
 Note: T = 250 K
;
_database_code_amcsd 0018595
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ba Ti O3'
_cell_length_a 3.9855
_cell_length_b 5.6738
_cell_length_c 5.6903
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 128.674
_exptl_crystal_density_diffrn      6.019
_symmetry_space_group_name_H-M 'A m m 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  'x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,y,z'
  '-x,1/2+y,1/2+z'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba   0.00000   0.00000   0.00000   0.00090
Ti   0.50000   0.00000   0.51240   0.00660
O1   0.00000   0.00000   0.48740   0.00590
O2   0.50000   0.25670   0.24854   0.00420
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
Ba 0.00450 0.00820 0.00010 0.00000 0.00000 0.00000
Ti 0.00340 0.00880 0.00750 0.00000 0.00000 0.00000
O1 0.00680 0.00430 0.00660 0.00000 0.00000 0.00000
O2 0.00220 0.00310 0.00740 0.00000 0.00000 0.00380