data_global
_chemical_name_mineral 'Hilairite-(Ba)'
loop_
_publ_author_name
'Zubkova N V'
'Kolitsch U'
'Pekov I V'
'Turchkova A G'
'Vigasina M F'
'Pushcharovsky D Y'
'Tillmanns E'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 21 
_journal_year 2009
_journal_page_first 495
_journal_page_last 506
_publ_section_title
;
 Crystal chemistry of Rb-, Sr-, Ba-, Ca- and Pb-exchanged forms of natural hilairite
 Note: sample was synthesized by cation exchange at 150 C
;
_database_code_amcsd 0007283
_chemical_compound_source 'Kirovskii  mine, Khibiny alkaline complex, Kola Peninsula, Russia'
_chemical_formula_sum 'Ba.958 Zr Si3 O12 H6'
_cell_length_a 20.976
_cell_length_b 20.976
_cell_length_c 7.857
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 2993.868
_exptl_crystal_density_diffrn      3.361
_symmetry_space_group_name_H-M 'R 3'
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'
  '-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   0.82788   0.65729   0.21606   0.98100   0.03630
Ba2   0.33333   0.66667   0.22359   0.88800   0.04150
Zr1   0.00000   0.00000   0.04324   1.00000   0.01030
Zr2   0.50167   0.49847   0.05010   1.00000   0.01048
Si1   0.67151   0.62881  -0.08540   1.00000   0.01820
Si2   0.53776   0.36444   0.18930   1.00000   0.01860
Si3   0.32781   0.45610   0.17930   1.00000   0.02990
Si4   0.38388   0.54418  -0.14380   1.00000   0.01930
O1   0.59920   0.55130  -0.08680   1.00000   0.02550
O2   0.54640   0.58340   0.22220   1.00000   0.02800
O3   0.68370   0.66710   0.09980   1.00000   0.03500
O4   0.61580   0.37120   0.21470   1.00000   0.02800
O5   0.34450   0.51210   0.33650   1.00000   0.03390
O6   0.53390   0.44180   0.20330   1.00000   0.02640
O7   0.48130   0.31340   0.33670   1.00000   0.01950
O8   0.25440   0.38270   0.20130   1.00000   0.03020
O9   0.32390   0.49700   0.00220   1.00000   0.03570
O10   0.40100   0.44770   0.17350   1.00000   0.02920
O11   0.46010   0.54870  -0.11120   1.00000   0.02520
O12   0.38170   0.62290  -0.14560   1.00000   0.05000
Wat1   0.83260   0.78710   0.22890   1.00000   0.03450
Wat2   0.69720   0.52930   0.21860   1.00000   0.04500
Wat3   0.46090   0.66940   0.21280   1.00000   0.05800
Wat4   0.96680   0.67480   0.18920   1.00000   0.04800