data_global
_chemical_name_mineral 'Komkovite'
loop_
_publ_author_name
'Sokolova E V'
'Arakcheeva A V'
'Voloshin A V'
_journal_name_full 'Soviet Physics Doklady'
_journal_volume 36 
_journal_year 1991
_journal_page_first 666
_journal_page_last 668
_publ_section_title
;
 Crystal structure of komkovite
;
_database_code_amcsd 0015621
_chemical_formula_sum 'Ba Zr Si3 O11.43 H4.86'
_cell_length_a 10.526
_cell_length_b 10.526
_cell_length_c 15.736
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 1509.912
_exptl_crystal_density_diffrn      3.303
_symmetry_space_group_name_H-M 'R 3 2'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+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
Ba1   0.00000   0.00000   0.25650   1.00000   0.05066
Zr1   0.00000   0.00000   0.00000   1.00000   0.02913
Zr2   0.00000   0.00000   0.50000   1.00000   0.00127
Si   0.34300   0.25600   0.42700   1.00000   0.01267
O1   0.17800   0.09500   0.41700   1.00000   0.02280
O2   0.47900   0.23400   0.40400   1.00000   0.02913
O3   0.64400   0.00000   0.00000   1.00000   0.03040
O4   0.74800   0.00000   0.50000   1.00000   0.01646
Wat5   0.28100   0.00200   0.28300   0.81000   0.03800