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: 10BAV
;
_database_code_amcsd 0019876
_chemical_compound_source 'Government Pit, Albany, New Hampshire'
_chemical_formula_sum 'Na.037 Ca3.946 Si9.223 Be2.811 Al.598 O28 H2'
_cell_length_a 23.2068
_cell_length_b 4.9929
_cell_length_c 19.4340
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2251.802
_exptl_crystal_density_diffrn      2.683
_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   0.08343   0.24779   0.15288   0.00925   0.01301
Ca   0.08343   0.24779   0.15288   0.98650   0.01301
SiT1   0.00000   0.77730   0.25000   1.00000   0.00880
BeT2   0.12480   0.81790   0.25000   1.00000   0.00920
SiT3   0.00000   0.72280   0.10419   0.70100   0.00800
BeT3   0.00000   0.72280   0.10419   0.40550   0.00800
SiT4   0.09465   0.50000   0.00000   0.41050   0.00780
AlT4   0.09465   0.50000   0.00000   0.29900   0.00780
SiT5   0.17020   0.00000   0.00000   1.00000   0.00980
SiT6   0.21404   0.85830   0.14362   1.00000   0.00903
O1   0.00000   0.57580   0.18238   1.00000   0.01050
O2   0.00000   0.03600   0.11158   1.00000   0.01290
O3   0.05771   0.59810   0.07017   1.00000   0.01400
O4   0.13117   0.23450   0.03488   1.00000   0.01430
O5   0.20825   0.86830   0.06049   1.00000   0.01400
O6   0.23340   0.55810   0.16530   1.00000   0.01190
O7   0.15449   0.93200   0.18001   1.00000   0.01210
O8   0.12110   0.49000   0.25000   1.00000   0.01210
O9   0.05832   0.95380   0.25000   1.00000   0.00940
H8   0.16270   0.45720   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 0.01410 0.01180 0.01310 -0.00100 -0.00060 0.00130
Ca 0.01410 0.01180 0.01310 -0.00100 -0.00060 0.00130
SiT1 0.00900 0.00750 0.00980 0.00000 0.00000 0.00000
BeT2 0.01100 0.00500 0.01200 0.00140 0.00000 0.00000
SiT3 0.00930 0.00590 0.00890 0.00000 0.00000 0.00010
BeT3 0.00930 0.00590 0.00890 0.00000 0.00000 0.00010
SiT4 0.01030 0.00580 0.00740 0.00000 0.00000 0.00030
AlT4 0.01030 0.00580 0.00740 0.00000 0.00000 0.00030
SiT5 0.01070 0.00870 0.01010 0.00000 0.00000 -0.00120
SiT6 0.00990 0.00700 0.01020 0.00050 0.00040 0.00040
O1 0.01260 0.00980 0.00910 0.00000 0.00000 -0.00200
O2 0.01260 0.00730 0.01890 0.00000 0.00000 -0.00020
O3 0.01600 0.01160 0.01500 0.00460 0.00430 0.00070
O4 0.01700 0.01230 0.01410 0.00340 0.00140 -0.00260
O5 0.01600 0.01520 0.01030 0.00220 -0.00100 0.00090
O6 0.01380 0.00670 0.01500 0.00210 0.00080 0.00150
O7 0.01240 0.01050 0.01300 0.00150 0.00380 0.00220
O8 0.01010 0.00900 0.01710 -0.00150 0.00000 0.00000
O9 0.00920 0.00640 0.01260 0.00000 0.00000 0.00000