data_global
_amcsd_formula_title 'Ba2Cu(BO3)2'
loop_
_publ_author_name
'Smith R W'
'Keszler D A'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 46 
_journal_year 1990
_journal_page_first 370
_journal_page_last 372
_publ_section_title
;
 Structure of Ba2Cu(BO3)2
;
_database_code_amcsd 0010110
_chemical_formula_sum 'Ba2 Cu B2 O6'
_cell_length_a 8.023
_cell_length_b 11.290
_cell_length_c 13.889
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1258.061
_exptl_crystal_density_diffrn      4.813
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+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
Ba1   0.00000   0.00000   0.00000   0.01089
Ba2   0.37931   0.25000   0.95179   0.00950
Ba3   0.16013   0.01993   0.71717   0.00874
Cu1   0.30766   0.25000   0.57279   0.01102
Cu2   0.03874   0.25000   0.30007   0.01013
B1   0.06340   0.25000   0.12900   0.01140
B2   0.48960   0.25000   0.70780   0.00760
B3   0.13370   0.42810   0.43650   0.00887
O1   0.07620   0.25000   0.70930   0.01267
O2   0.06760   0.25000   0.03360   0.01520
O3   0.43860   0.14610   0.66150   0.01140
O4   0.29930   0.47400   0.89360   0.01393
O5   0.06030   0.14720   0.18640   0.01646
O6   0.49810   0.13040   0.10550   0.01267
O7   0.19320   0.11250   0.52350   0.01267