data_global
_chemical_name_mineral 'Natrolite'
loop_
_publ_author_name
'Stuckenschmidt E'
'Joswig W'
'Baur W H'
_journal_name_full 'Physics and Chemistry of Minerals'
_journal_volume 19 
_journal_year 1993
_journal_page_first 562
_journal_page_last 570
_publ_section_title
;
 Natrolite, Part I: refinement of high-order data, separation
 of internal and external vibrational amplitudes from
 displacement parameters
;
_database_code_amcsd 0007751
_chemical_formula_sum 'Si2.965 Al1.986 O12 Na1.982 H4'
_cell_length_a 18.2929
_cell_length_b 18.6407
_cell_length_c 6.5871
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2246.151
_exptl_crystal_density_diffrn      2.238
_symmetry_space_group_name_H-M 'F d d 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2+y,1/2+z'
  '1/2+x,y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/4+x,1/4-y,1/4+z'
  '1/4+x,3/4-y,3/4+z'
  '3/4+x,1/4-y,3/4+z'
  '3/4+x,3/4-y,1/4+z'
  '1/4-x,1/4+y,1/4+z'
  '1/4-x,3/4+y,3/4+z'
  '3/4-x,1/4+y,3/4+z'
  '3/4-x,3/4+y,1/4+z'
  '-x,1/2-y,1/2+z'
  '-x,-y,+z'
  '1/2-x,1/2-y,+z'
  '1/2-x,-y,1/2+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
Si1   0.00000   0.00000   0.00000   0.99300   0.00668
Si2   0.15323   0.21135   0.62273   0.98600   0.00579
Al   0.03739   0.09374   0.61525   0.99300   0.00608
O1   0.02269   0.06853   0.86619   1.01500   0.01442
O2   0.07010   0.18183   0.60974   1.01300   0.00860
O3   0.09850   0.03512   0.50019   1.01400   0.01318
O4   0.20637   0.15267   0.72579   1.02000   0.01303
O5   0.18035   0.22733   0.39022   1.01300   0.01482
Na   0.22074   0.03077   0.61761   0.99100   0.01671
Ow   0.05648   0.18951   0.11087   1.00100   0.02218
H1   0.05200   0.14400   0.05700   1.00000   0.05500
H2   0.10100   0.18830   0.16100   1.00000   0.05500
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
Si1 0.00791 0.00776 0.00438 0.00026 0.00000 0.00000
Si2 0.00508 0.00608 0.00620 -0.00060 -0.00032 -0.00043
Al 0.00660 0.00523 0.00643 -0.00039 -0.00031 -0.00032
O1 0.02149 0.01220 0.00957 -0.00240 0.00159 0.00328
O2 0.00661 0.00712 0.01209 -0.00147 -0.00071 0.00001
O3 0.01203 0.01017 0.01735 0.00224 0.00034 -0.00632
O4 0.01049 0.01183 0.01678 0.00227 -0.00555 0.00081
O5 0.01287 0.02195 0.00964 -0.00283 0.00394 0.00214
Na 0.01581 0.01594 0.01839 -0.00152 -0.00284 -0.00189
Ow 0.02490 0.02250 0.01920 0.00183 -0.00050 -0.00130