data_global
_chemical_name_mineral 'Perovskite'
loop_
_publ_author_name
'Beran A'
'Libowitzky E'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 34 
_journal_year 1996
_journal_page_first 803
_journal_page_last 809
_publ_section_title
;
 A single-crystal infrared spectroscopic and X-ray-diffraction study of untwinned
 San Benito perovskite containing OH groups
;
_database_code_amcsd 0005501
_chemical_formula_sum 'Ti Ca O3'
_cell_length_a 5.380
_cell_length_b 5.440
_cell_length_c 7.639
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 223.572
_exptl_crystal_density_diffrn      4.039
_symmetry_space_group_name_H-M 'P b n 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
Ti   0.00000   0.50000   0.00000
Ca   0.00648   0.03560   0.25000
O1   0.57110  -0.01610   0.25000
O2   0.28970   0.28880   0.03730
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
Ti 0.00590 0.00520 0.00450 0.00000 0.00000 0.00025
Ca 0.00820 0.00830 0.00790 0.00160 0.00000 0.00000
O1 0.00820 0.00860 0.00450 0.00020 0.00000 0.00000
O2 0.00650 0.00600 0.00950 0.00200 -0.00080 -0.00100