data_global
_chemical_name_mineral 'Danburite'
loop_
_publ_author_name
'Sugiyama K'
'Takeuchi Y'
_journal_name_full 'Zeitschrift fur Kristallographie'
_journal_volume 173 
_journal_year 1985
_journal_page_first 293
_journal_page_last 304
_publ_section_title
;
 Unusual thermal expansion of a B-O-bond in the structure of danburite CaB2Si2O8
 Note: AnisoB's from ICSD
 Sample: T = 208 C
;
_database_code_amcsd 0010947
_chemical_compound_source 'Toroku mine, Miyazaki Prefecture, Japan'
_chemical_formula_sum 'Ca B2 Si2 O8'
_cell_length_a 8.046
_cell_length_b 8.765
_cell_length_c 7.734
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 545.426
_exptl_crystal_density_diffrn      2.994
_symmetry_space_group_name_H-M 'P n a 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   0.38657   0.07657   0.25000   0.01350
B   0.25930   0.41900   0.42060   0.01058
Si   0.05381   0.19252  -0.05598   0.00808
O1   0.19300   0.06790  -0.00380   0.01462
O2   0.12660   0.36490  -0.04170   0.01282
O3   0.40060   0.31380   0.07790   0.01203
O4   0.51250   0.66510   0.25000   0.01430
O5   0.18490   0.42740   0.25000   0.01413
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 0.01486 0.01187 0.01376 -0.00036 0.00000 0.00000
B 0.01148 0.00973 0.01061 -0.00036 0.00032 -0.00069
Si 0.00958 0.00689 0.00779 -0.00018 0.00003 -0.00021
O1 0.01443 0.01090 0.01848 0.00429 -0.00378 -0.00206
O2 0.01509 0.00895 0.01455 -0.00250 -0.00473 0.00103
O3 0.01148 0.01245 0.01212 0.00250 0.00249 0.00172
O4 0.01673 0.01790 0.00848 0.00429 0.00000 0.00000
O5 0.00951 0.02257 0.01030 0.00322 0.00000 0.00000