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: Ca.75Sr.25TiO3, x = 0.25
;
_database_code_amcsd 0002891
_chemical_formula_sum '(Ca.75 Sr.25) Ti O3'
_cell_length_a 5.4440
_cell_length_b 5.4591
_cell_length_c 7.7213
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 229.472
_exptl_crystal_density_diffrn      4.279
_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_occupancy
_atom_site_U_iso_or_equiv
Ca   0.99420   0.00900   0.25000   0.75000   0.01115
Sr   0.99420   0.00900   0.25000   0.25000   0.01115
Ti   0.50000   0.00000   0.00000   1.00000   0.00355
O1   0.03500   0.48300   0.25000   1.00000   0.01469
O2   0.72100   0.28100   0.03100   1.00000   0.02913