data_global
_chemical_name_mineral 'Megawite'
loop_
_publ_author_name
'Zhao J'
'Ross N L'
'Angel R J'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 31 
_journal_year 2004
_journal_page_first 299
_journal_page_last 305
_publ_section_title
;
 Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from
 single-crystal X-ray diffraction
 Note: P = 0.0 GPa
;
_database_code_amcsd 0018605
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca Sn O3'
_cell_length_a 5.5142
_cell_length_b 5.6634
_cell_length_c 7.88162
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 246.136
_exptl_crystal_density_diffrn      5.580
_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  -0.01265   0.05050   0.25000   0.00714
Sn   0.00000   0.50000   0.50000   0.00386
O1   0.09930   0.46460   0.25000   0.00760
O2   0.69870   0.29880   0.05200   0.00709
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
Ca 0.00524 0.00861 0.00746 -0.00098 0.00000 0.00000
Sn 0.00323 0.00487 0.00340 0.00002 0.00004 0.00018
O1 0.00893 0.01105 0.00315 -0.00079 0.00000 0.00000
O2 0.00524 0.00617 0.01007 -0.00411 0.00242 -0.00362