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
 Sample: M9003
;
_database_code_amcsd 0009753
_chemical_compound_source 'Zuni Mine, Colorado, USA'
_chemical_formula_sum 'Si4.75 Al13.25 O34 F4 Cl H14'
_cell_length_a 13.8796
_cell_length_b 13.8796
_cell_length_c 13.8796
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2673.812
_exptl_crystal_density_diffrn      2.883
_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   0.75000   0.00469
Al1   0.25000   0.25000   0.25000   0.25000   0.00469
Si2   0.11399   0.11399   0.11399   1.00000   0.00380
Al1   0.75000   0.75000   0.75000   1.00000   0.00380
Al2   0.08565   0.08565   0.76675   1.00000   0.00481
O1   0.82472   0.82472   0.82472   1.00000   0.00481
O2   0.18128   0.18128   0.18128   1.00000   0.01355
O3   0.27927   0.00000   0.00000   1.00000   0.00849
O4   0.17866   0.17866   0.54558   0.66667   0.00861
F4   0.17866   0.17866   0.54558   0.33333   0.00861
O5   0.13802   0.13802   0.00119   1.00000   0.00621
Cl   0.50000   0.50000   0.50000   1.00000   0.01165
H1a   0.22800   0.22800   0.53000   0.33333   0.16465
H1b   0.19000   0.19000   0.48000   0.33333   0.16465
H2   0.35200   0.00000   0.00000   1.00000   0.02406