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 = 210 K
;
_database_code_amcsd 0018593
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ba Ti O3'
_cell_length_a 3.9806
_cell_length_b 5.6710
_cell_length_c 5.6904
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 128.455
_exptl_crystal_density_diffrn      6.029
_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   0.00120
Ti   0.50000   0.00000   0.51430   0.00510
O1   0.00000   0.00000   0.48900   0.00550
O2   0.50000   0.25610   0.24833   0.00310
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 0.00320 0.01040 0.01010 0.00000 0.00000 0.00000
Ti 0.00310 0.00490 0.00730 0.00000 0.00000 0.00000
O1 0.00650 0.00320 0.00680 0.00000 0.00000 0.00000
O2 0.00220 0.00060 0.00640 0.00000 0.00000 0.00230