data_global
_amcsd_formula_title 'BaCuSi2O6'
loop_
_publ_author_name
'Finger L W'
'Hazen R M'
'Hemley R J'
_journal_name_full 'American Mineralogist'
_journal_volume 74 
_journal_year 1989
_journal_page_first 952
_journal_page_last 955
_publ_section_title
;
 BaCuSi2O6: a new cyclosilicate with four-membered tetrahedral rings
;
_database_code_amcsd 0001264
_chemical_formula_sum 'Ba Cu Si2 O6'
_cell_length_a 7.042
_cell_length_b 7.042
_cell_length_c 11.133
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 552.083
_exptl_crystal_density_diffrn      4.247
_symmetry_space_group_name_H-M 'I -4 m 2'
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'
  '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'
  '-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
Ba1   0.50000   0.00000   0.25000
Ba2   0.00000   0.50000   0.25000
Cu   0.00000   0.00000   0.12250
Si   0.27590   0.27590   0.00000
O1   0.21850   0.16450   0.11900
O2   0.74290   0.00000   0.53000
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
Ba1 0.01633 0.01633 0.01494 0.00000 0.00000 0.00000
Ba2 0.01633 0.01633 0.00747 0.00000 0.00000 0.00000
Cu 0.01228 0.00178 0.01319 0.00000 0.00000 0.00000
Si 0.00417 0.00417 0.01319 -0.00063 0.00381 -0.00381
O1 0.02153 0.03040 0.01771 -0.01899 -0.00127 0.00632
O2 0.01774 0.00633 0.02405 0.00000 0.00254 0.00000