data_global
_chemical_name_mineral 'Sibirskite'
loop_
_publ_author_name
'Sun W'
'Huang Y-X'
'Li Z'
'Pan Y'
'Mi J-X'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 49 
_journal_year 2011
_journal_page_first 823
_journal_page_last 834
_publ_section_title
;
 Hydrothermal synthesis and single-crystal X-ray structure refinement of
 three borates: sibirskite, parasibirskite and priceite
 Note: T = 295 K
;
_database_code_amcsd 0018463
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca H B O3'
_cell_length_a 3.5624
_cell_length_b 9.5225
_cell_length_c 8.6231
_cell_angle_alpha 90
_cell_angle_beta 119.452
_cell_angle_gamma 90
_cell_volume 254.718
_exptl_crystal_density_diffrn      2.605
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '-x,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca(1)   0.50358   0.49298   0.71256 ?
H(1)  -0.00600   0.88700   0.93800   0.03500
B(1)   0.14050   0.23630   0.42500 ?
O(1)   0.16410   0.37940   0.42620 ?
O(2)   0.10260   0.15250   0.29080 ?
O(3)   0.12820   0.16690   0.56710 ?
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
Ca(1) 0.01030 0.01030 0.01170 -0.00040 0.00560 -0.00050
B(1) 0.00560 0.01530 0.00940 -0.00020 0.00350 -0.00010
O(1) 0.01290 0.00870 0.01110 0.00050 0.00550 -0.00130
O(2) 0.01340 0.01170 0.01230 -0.00190 0.00730 -0.00300
O(3) 0.02740 0.01080 0.01620 0.00250 0.01420 0.00270