data_global
_chemical_name_mineral 'Bavenite'
loop_
_publ_author_name
'Lussier A J'
'Hawthorne F C'
_journal_name_full 'Mineralogical Magazine'
_journal_volume 75 
_journal_year 2011
_journal_page_first 213
_journal_page_last 239
_publ_section_title
;
 Short-range constraints on chemical and structural variations in bavenite
 Sample: 14BAV
;
_database_code_amcsd 0019880
_chemical_compound_source 'Sandvik Property, Zealand Twp., Kenora District, Ontario'
_chemical_formula_sum 'Na.026 Ca3.977 Si8.997 Be3.08 Al.923 O28 H2'
_cell_length_a 23.2066
_cell_length_b 4.9681
_cell_length_c 19.4085
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2237.659
_exptl_crystal_density_diffrn      2.717
_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_occupancy
_atom_site_U_iso_or_equiv
Na   0.08246   0.25474   0.15347   0.00650   0.01302
Ca   0.08246   0.25474   0.15347   0.99425   0.01302
SiT1   0.00000   0.77420   0.25000   1.00000   0.00790
BeT2   0.12439   0.82230   0.25000   1.00000   0.00920
SiT3   0.00000   0.72200   0.10354   0.46000   0.00870
BeT3   0.00000   0.72200   0.10354   0.54000   0.00870
SiT4   0.09334   0.50000   0.00000   0.53850   0.00660
AlT4   0.09334   0.50000   0.00000   0.46150   0.00660
SiT5   0.16995   0.00000   0.00000   1.00000   0.00950
SiT6   0.21395   0.86276   0.14434   1.00000   0.00823
O1   0.00000   0.57480   0.18191   1.00000   0.00970
O2   0.00000   0.03630   0.10896   1.00000   0.01120
O3   0.05747   0.59530   0.06855   1.00000   0.01450
O4   0.13050   0.24120   0.03336   1.00000   0.01460
O5   0.20823   0.87380   0.06105   1.00000   0.01340
O6   0.23308   0.56030   0.16616   1.00000   0.01120
O7   0.15415   0.93970   0.18013   1.00000   0.01160
O8   0.12117   0.49470   0.25000   1.00000   0.01060
O9   0.05786   0.95740   0.25000   1.00000   0.00880
H8   0.16220   0.44800   0.25000   1.00000   0.01500
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
Na 0.01280 0.01470 0.01160 -0.00140 -0.00087 0.00141
Ca 0.01280 0.01470 0.01160 -0.00140 -0.00087 0.00141
SiT1 0.00600 0.00880 0.00900 0.00000 0.00000 0.00000
BeT2 0.00790 0.00900 0.01020 0.00010 0.00000 0.00000
SiT3 0.00830 0.00950 0.00870 0.00000 0.00000 -0.00020
BeT3 0.00830 0.00950 0.00870 0.00000 0.00000 -0.00020
SiT4 0.00750 0.00690 0.00530 0.00000 0.00000 0.00010
AlT4 0.00750 0.00690 0.00530 0.00000 0.00000 0.00010
SiT5 0.00910 0.01030 0.00910 0.00000 0.00000 -0.00070
SiT6 0.00760 0.00850 0.00850 0.00040 0.00090 0.00040
O1 0.01130 0.00880 0.00910 0.00000 0.00000 -0.00050
O2 0.00810 0.00790 0.01780 0.00000 0.00000 0.00080
O3 0.01430 0.01670 0.01260 0.00470 0.00430 0.00060
O4 0.01500 0.01490 0.01390 0.00350 0.00020 -0.00260
O5 0.01370 0.01810 0.00850 0.00210 -0.00040 0.00050
O6 0.01140 0.00800 0.01450 0.00300 0.00230 0.00160
O7 0.00900 0.01240 0.01350 0.00220 0.00390 0.00280
O8 0.00800 0.00760 0.01640 0.00070 0.00000 0.00000
O9 0.00620 0.00880 0.01160 -0.00030 0.00000 0.00000