data_global
_chemical_name_mineral 'Perovskite'
loop_
_publ_author_name
'Yamanaka T'
'Hirai M'
'Komatsu Y'
_journal_name_full 'American Mineralogist'
_journal_volume 87 
_journal_year 2002
_journal_page_first 1183
_journal_page_last 1189
_publ_section_title
;
 Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure
 Sample: CaTiO3, x = 0.0
;
_database_code_amcsd 0002890
_chemical_formula_sum 'Ca Ti O3'
_cell_length_a 5.4043
_cell_length_b 5.4224
_cell_length_c 7.6510
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 224.207
_exptl_crystal_density_diffrn      4.028
_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
_atom_site_U_iso_or_equiv
Ca   0.99160   0.01230   0.25000   0.00785
Ti   0.50000   0.00000   0.00000   0.00570
O1   0.05860   0.46870   0.25000   0.01520
O2   0.71300   0.28800   0.03710   0.01646

