data_global
_chemical_name_mineral 'Kirchhoffite'
loop_
_publ_author_name
'Agakhanov A A'
'Pautov L A'
'Karpenko V Y'
'Sokolova E'
'Hawthorne F C'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 50 
_journal_year 2012
_journal_page_first 523
_journal_page_last 529
_publ_section_title
;
 Kirchhoffite, CsBSi2O6, a new mineral species from the
 Darai-Pioz Alkaline Massif,Tajikistan: Description and crystal structure
;
_database_code_amcsd 0019219
_chemical_compound_source 'Upper Dara-Pioz alkaline massif, Garm district, Tajikistan'
_chemical_formula_sum 'Cs B Si2 O6'
_cell_length_a 13.019
_cell_length_b 13.019
_cell_length_c 12.899
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2186.308
_exptl_crystal_density_diffrn      3.596
_symmetry_space_group_name_H-M 'I 41/a c d'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,1/2+z'
  '1/4-y,3/4-x,3/4+z'
  '3/4-y,1/4-x,1/4+z'
  '1/4+y,3/4+x,3/4-z'
  '3/4+y,1/4+x,1/4-z'
  '1/4+y,3/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/4-y,3/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '1/2+x,-y,z'
  '+x,1/2-y,1/2+z'
  '1/2-x,y,-z'
  '-x,1/2+y,1/2-z'
  '1/2+x,y,1/2-z'
  '+x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,1/2-y,+z'
  '1/4+y,1/4+x,1/4+z'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,1/4-x,1/4-z'
  '3/4-y,3/4-x,3/4-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,1/4-x,3/4+z'
  '3/4+y,3/4-x,1/4+z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,+z'
  'x,-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '-x,-y,-z'
  '1/2-x,1/2-y,1/2-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cs   0.12323   0.37323   0.12500   0.01930
B   0.33620   0.58620   0.12500   0.00800
Si   0.09119   0.11581   0.33656   0.00880
O1   0.12960   0.14680   0.03630   0.01640
O2   0.13820   0.21910   0.39000   0.01810
O3   0.27400   0.10180   0.14480   0.01510
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
Cs 0.02010 0.02010 0.01760 -0.00090 0.00231 -0.00231
B 0.01000 0.01000 0.00400 -0.00500 0.00300 -0.00300
Si 0.00960 0.00730 0.00940 0.00050 0.00020 -0.00120
O1 0.02000 0.01500 0.01500 0.00160 -0.00090 0.00340
O2 0.02300 0.01000 0.02100 -0.00080 -0.00200 -0.00540
O3 0.01100 0.02100 0.01300 -0.00450 -0.00170 0.00290