data_global
_chemical_name_mineral 'Bavenite'
loop_
_publ_author_name
'Cannillo E'
'Coda A'
'Fagnani G'
_journal_name_full 'Acta Crystallographica'
_journal_volume 20 
_journal_year 1966
_journal_page_first 301
_journal_page_last 309
_publ_section_title
;
 The crystal structure of bavenite
;
_database_code_amcsd 0009299
_chemical_formula_sum 'Ca4 Be2 Al2 Si9 O28 H2'
_cell_length_a 23.19
_cell_length_b 5.005
_cell_length_c 19.39
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2250.519
_exptl_crystal_density_diffrn      2.760
_symmetry_space_group_name_H-M 'C m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  '1/2+x,1/2-y,-z'
  'x,y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2-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   0.08420   0.24250   0.15240   0.01634
Be2   0.12520   0.82180   0.25000   0.01735
Al4   0.09580   0.50000   0.00000   0.01229
Si1   0.00000   0.78020   0.25000   0.00975
Si3   0.00000   0.72270   0.10470   0.01165
Si5   0.17040   0.00000   0.00000   0.01191
Si6   0.21410   0.85390   0.14280   0.01026
O1   0.00000   0.57690   0.18300   0.01115
O2   0.00000   0.03020   0.11390   0.01722
O3   0.05720   0.59760   0.07180   0.01862
O4   0.13140   0.22980   0.03610   0.01634
O5   0.20810   0.86360   0.05980   0.01532
O6   0.23370   0.55750   0.16460   0.01494
O7   0.15470   0.92450   0.17990   0.01444
O8   0.12110   0.48680   0.25000   0.01545
O9   0.05860   0.95040   0.25000   0.01153
H   0.10000   0.26700   0.25000 ?
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 0.01440 0.02234 0.01225 0.00000 0.00000 0.00125
Be2 0.02402 0.01597 0.01210 0.00389 0.00000 0.00000
Al4 0.01000 0.01689 0.01000 0.00000 0.00000 0.00024
Si1 0.00490 0.01440 0.01000 0.00000 0.00000 0.00000
Si3 0.01000 0.01690 0.00810 0.00000 0.00000 0.00000
Si5 0.00810 0.01956 0.00813 0.00000 0.00000 0.00060
Si6 0.00816 0.01433 0.00810 -0.00065 0.00000 0.00000
O1 0.01690 0.00758 0.00881 0.00000 0.00000 -0.00169
O2 0.01690 0.02250 0.01210 0.00000 0.00000 0.00000
O3 0.01902 0.02371 0.01300 0.00352 0.00485 -0.00035
O4 0.01618 0.01952 0.01325 0.00335 0.00218 0.00238
O5 0.01381 0.01827 0.01390 0.00255 -0.00131 -0.00022
O6 0.01058 0.02129 0.01290 -0.00102 0.00056 0.00343
O7 0.01396 0.01588 0.01344 -0.00135 0.00072 0.00123
O8 0.01059 0.01631 0.01960 -0.00192 0.00000 0.00000
O9 0.00813 0.01210 0.01440 0.00034 0.00000 0.00000