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 = 407 C
;
_database_code_amcsd 0010948
_chemical_compound_source 'Toroku mine, Miyazaki Prefecture, Japan'
_chemical_formula_sum 'Ca B2 Si2 O8'
_cell_length_a 8.061
_cell_length_b 8.777
_cell_length_c 7.745
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 547.970
_exptl_crystal_density_diffrn      2.980
_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   0.38733   0.07669   0.25000   0.01692
B   0.25990   0.41900   0.42060   0.01194
Si   0.05432   0.19252  -0.05619   0.00904
O1   0.19350   0.06830  -0.00450   0.01779
O2   0.12700   0.36460  -0.04130   0.01468
O3   0.40160   0.31430   0.07760   0.01425
O4   0.51170   0.66580   0.25000   0.01759
O5   0.18570   0.42700   0.25000   0.01698
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 0.01860 0.01506 0.01702 -0.00054 0.00000 0.00000
B 0.01218 0.01132 0.01246 0.00000 0.00063 -0.00034
Si 0.01011 0.00800 0.00900 -0.00032 0.00016 -0.00017
O1 0.01909 0.01171 0.02279 0.00573 -0.00411 -0.00310
O2 0.01580 0.01015 0.01823 -0.00323 -0.00569 0.00172
O3 0.01284 0.01522 0.01459 0.00287 0.00253 0.00276
O4 0.02173 0.02107 0.00972 0.00645 0.00000 0.00000
O5 0.01383 0.02732 0.00972 0.00502 0.00000 0.00000