data_global
_amcsd_formula_title 'CeB3O6'
loop_
_publ_author_name
'Goriounova A'
'Held P'
'Becker P'
'Bohaty L'
_journal_name_full 'Acta Crystallographica, Section E'
_journal_volume 60 
_journal_year 2004
_journal_page_first i134
_journal_page_last i135
_publ_section_title
;
 Cerium triborate, CeB3O6
;
_database_code_amcsd 0010439
_chemical_formula_sum 'Ce B3 O6'
_cell_length_a 6.4468
_cell_length_b 8.1266
_cell_length_c 7.9300
_cell_angle_alpha 90
_cell_angle_beta 93.639
_cell_angle_gamma 90
_cell_volume 414.620
_exptl_crystal_density_diffrn      4.302
_symmetry_space_group_name_H-M 'I 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,-y,z'
  '+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_U_iso_or_equiv
Ce   0.25000   0.29964   0.50000   0.00670
B1   0.35580  -0.06830   0.27350   0.00740
B2   0.75000   0.27860   0.50000   0.00720
O1  -0.10730   0.38550   0.60590   0.01010
O2   0.29550   0.08570   0.29720   0.01270
O3   0.61100   0.18630   0.60240   0.01000
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
Ce 0.00450 0.00580 0.00980 0.00000 -0.00011 0.00000
B1 0.00500 0.00600 0.01100 -0.00060 -0.00150 0.00170
B2 0.00200 0.01000 0.01000 0.00000 0.00200 0.00000
O1 0.00890 0.00930 0.01200 -0.00230 -0.00040 -0.00060
O2 0.01700 0.00740 0.01360 0.00480 0.00050 -0.00120
O3 0.00560 0.01010 0.01400 0.00140 0.00030 0.00460