data_global
_chemical_name_mineral 'Kalborsite'
loop_
_publ_author_name
'Malinovskii Y A'
'Belov N V'
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_volume 252 
_journal_year 1980
_journal_page_first 611
_journal_page_last 615
_publ_section_title
;
 Crystal structure of kalborsite
;
_database_code_amcsd 0012467
_chemical_formula_sum 'K6 Al4 Si6 O24 B Cl H4'
_cell_length_a 9.851
_cell_length_b 9.851
_cell_length_c 13.060
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1267.371
_exptl_crystal_density_diffrn      2.477
_symmetry_space_group_name_H-M 'P -4 21 c'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-y,1/2-x,1/2+z'
  'y,-x,-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,-y,z'
  '1/2+y,1/2+x,1/2+z'
  '-y,x,-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
K1   0.00000   0.00000   0.24790
K2   0.21960   0.21820   0.06390
Al   0.15490   0.39010   0.31340
Si1   0.38600   0.15870   0.30670
Si2   0.00000   0.50000   0.00570
O1   0.30260   0.29980   0.31630
O2   0.09050   0.40270   0.43840
O3   0.40170   0.09740   0.42220
O4   0.31130   0.04840   0.23250
O5   0.04310   0.30510   0.23020
B   0.00000   0.00000   0.50000
O-h6   0.44460   0.39360   0.06250
Cl   0.00000   0.00000   0.00000
H   0.05100   0.12200   0.56400
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
K1 0.02280 0.02115 0.01697 0.00608 0.00000 0.00000
K2 0.01229 0.03268 0.01786 0.00165 0.00254 0.00101
Al 0.00152 0.00747 0.00658 0.00506 0.00304 -0.00241
Si1 0.00342 0.01115 0.00925 -0.00228 0.00165 -0.00152
Si2 0.00874 0.00519 0.00722 0.00405 0.00000 0.00000
O1 0.02685 -0.00228 0.02077 0.00101 -0.00697 0.00329
O2 0.03420 0.03065 0.00595 0.01102 0.01216 -0.00304
O3 0.02001 0.01786 0.00976 0.01520 0.00304 0.00849
O4 0.00823 0.00798 0.01457 0.00380 -0.00329 -0.01152
O5 0.02444 0.01887 0.02787 -0.00469 0.00203 -0.00608
B 0.01393 0.01254 0.01444 0.00000 0.00000 0.00000
O-h6 0.02862 0.01545 0.04218 0.01507 -0.00089 -0.00570
Cl 0.01976 0.02039 0.01988 0.00000 0.00000 0.00000