data_global
_amcsd_formula_title 'BaCuSi2O6'
loop_
_publ_author_name
'Sparta K M'
'Roth G'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 60 
_journal_year 2004
_journal_page_first 491
_journal_page_last 495
_publ_section_title
;
 Reinvestigation of the structure of BaCuSi2O6 - evidence for a phase
 transition at high temperature
 Note: T = 640 K
;
_database_code_amcsd 0018748
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ba Cu Si2 O6'
_cell_length_a 7.1104
_cell_length_b 7.1104
_cell_length_c 11.175
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 564.983
_exptl_crystal_density_diffrn      4.150
_symmetry_space_group_name_H-M 'I 4/m m m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '-y,-x,z'
  '1/2-y,1/2-x,1/2+z'
  'y,x,-z'
  '1/2+y,1/2+x,1/2-z'
  'y,-x,-z'
  '1/2+y,1/2-x,1/2-z'
  '-y,x,z'
  '1/2-y,1/2+x,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,-z'
  '1/2-x,1/2+y,1/2-z'
  'x,y,-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2-x,1/2-y,1/2+z'
  'y,x,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,-x,-z'
  '1/2-y,1/2-x,1/2-z'
  '-y,x,-z'
  '1/2-y,1/2+x,1/2-z'
  'y,-x,z'
  '1/2+y,1/2-x,1/2+z'
  '-x,y,z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,-z'
  '1/2+x,1/2-y,1/2-z'
  '-x,-y,-z'
  '1/2-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_occupancy
Ba   0.00000   0.50000   0.25000   1.00000
Cu   0.00000   0.00000   0.12341   1.00000
Si   0.27560   0.27560   0.00000   1.00000
O1   0.24150   0.50000   0.02390   0.50000
O2   0.19160   0.19160   0.12090   1.00000
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 0.02380 0.02380 0.02500 0.00000 0.00000 0.00000
Cu 0.01900 0.01900 0.02200 0.00000 0.00000 0.00000
Si 0.01010 0.01010 0.02690 -0.00100 0.00000 0.00000
O1 0.04900 0.01000 0.04300 0.00000 0.02200 0.00000
O2 0.04780 0.04780 0.02200 -0.02100 0.00040 0.00040