data_global
_chemical_name_mineral 'Zunyite'
loop_
_publ_author_name
'Baur W H'
'Ohta T'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 38 
_journal_year 1982
_journal_page_first 390
_journal_page_last 401
_publ_section_title
;
 The Si5O16 pentamer in zunyite refined and empirical relations for individual
 silicon-oxygen bonds
;
_database_code_amcsd 0009752
_chemical_compound_source 'Quartzsite, Arizona, USA'
_chemical_formula_sum 'Si5 Al13 O34 F4 Cl H14'
_cell_length_a 13.8654
_cell_length_b 13.8654
_cell_length_c 13.8654
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2665.614
_exptl_crystal_density_diffrn      2.892
_symmetry_space_group_name_H-M 'F -4 3 m'
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'
  '-z,x,-y'
  '-z,1/2+x,1/2-y'
  '1/2-z,x,1/2-y'
  '1/2-z,1/2+x,-y'
  '-y,z,-x'
  '-y,1/2+z,1/2-x'
  '1/2-y,z,1/2-x'
  '1/2-y,1/2+z,-x'
  '-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,y,1/2-z'
  '1/2-x,1/2+y,-z'
  'x,-z,-y'
  'x,1/2-z,1/2-y'
  '1/2+x,-z,1/2-y'
  '1/2+x,1/2-z,-y'
  'z,-y,-x'
  'z,1/2-y,1/2-x'
  '1/2+z,-y,1/2-x'
  '1/2+z,1/2-y,-x'
  'y,-x,-z'
  'y,1/2-x,1/2-z'
  '1/2+y,-x,1/2-z'
  '1/2+y,1/2-x,-z'
  'x,z,y'
  'x,1/2+z,1/2+y'
  '1/2+x,z,1/2+y'
  '1/2+x,1/2+z,y'
  'z,y,x'
  'z,1/2+y,1/2+x'
  '1/2+z,y,1/2+x'
  '1/2+z,1/2+y,x'
  'y,x,z'
  'y,1/2+x,1/2+z'
  '1/2+y,x,1/2+z'
  '1/2+y,1/2+x,z'
  '-z,-x,y'
  '-z,1/2-x,1/2+y'
  '1/2-z,-x,1/2+y'
  '1/2-z,1/2-x,y'
  '-y,-z,x'
  '-y,1/2-z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2-y,1/2-z,x'
  '-x,-y,z'
  '-x,1/2-y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/2-x,1/2-y,z'
  'z,-x,-y'
  'z,1/2-x,1/2-y'
  '1/2+z,-x,1/2-y'
  '1/2+z,1/2-x,-y'
  'y,-z,-x'
  'y,1/2-z,1/2-x'
  '1/2+y,-z,1/2-x'
  '1/2+y,1/2-z,-x'
  'x,-y,-z'
  'x,1/2-y,1/2-z'
  '1/2+x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,z,-y'
  '-x,1/2+z,1/2-y'
  '1/2-x,z,1/2-y'
  '1/2-x,1/2+z,-y'
  '-z,y,-x'
  '-z,1/2+y,1/2-x'
  '1/2-z,y,1/2-x'
  '1/2-z,1/2+y,-x'
  '-y,x,-z'
  '-y,1/2+x,1/2-z'
  '1/2-y,x,1/2-z'
  '1/2-y,1/2+x,-z'
  '-x,-z,y'
  '-x,1/2-z,1/2+y'
  '1/2-x,-z,1/2+y'
  '1/2-x,1/2-z,y'
  '-z,-y,x'
  '-z,1/2-y,1/2+x'
  '1/2-z,-y,1/2+x'
  '1/2-z,1/2-y,x'
  '-y,-x,z'
  '-y,1/2-x,1/2+z'
  '1/2-y,-x,1/2+z'
  '1/2-y,1/2-x,z'
  'z,x,y'
  'z,1/2+x,1/2+y'
  '1/2+z,x,1/2+y'
  '1/2+z,1/2+x,y'
  'y,z,x'
  'y,1/2+z,1/2+x'
  '1/2+y,z,1/2+x'
  '1/2+y,1/2+z,x'
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   0.25000   0.25000   0.25000   1.00000   0.00393
Si2   0.11430   0.11430   0.11430   1.00000   0.00329
Al1   0.75000   0.75000   0.75000   1.00000   0.00317
Al2   0.08556   0.08556   0.76670   1.00000   0.00443
O1   0.82478   0.82478   0.82478   1.00000   0.00443
O2   0.18243   0.18243   0.18243   1.00000   0.01127
O3   0.27949   0.00000   0.00000   1.00000   0.00836
O4   0.17870   0.17870   0.54601   0.66667   0.00798
F4   0.17870   0.17870   0.54601   0.33333   0.00798
O5   0.13834   0.13834   0.00152   1.00000   0.00557
Cl   0.50000   0.50000   0.50000   1.00000   0.00975
H1a   0.22800   0.22800   0.53000   0.33333   0.16465
H1b   0.19000   0.19000   0.48000   0.33333   0.16465
H2   0.33600   0.00000   0.00000   1.00000   0.02406