data_global
_chemical_name_mineral 'Parasibirskite'
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 = 173 K
;
_database_code_amcsd 0018465
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ca H B O3'
_cell_length_a 6.6798
_cell_length_b 5.4208
_cell_length_c 3.5466
_cell_angle_alpha 90
_cell_angle_beta 93.245
_cell_angle_gamma 90
_cell_volume 128.216
_exptl_crystal_density_diffrn      2.588
_symmetry_space_group_name_H-M 'P 1 21/m 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '-x,-y,-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
Ca(1)   0.35264   0.25000   0.24743   1.00000 ?
H(1)  -0.00600   0.88700   0.93800   0.50000   0.03500
B(1)   0.22420   0.75000   0.76900   1.00000 ?
O(1)   0.02270   0.75000   0.87270   1.00000 ?
O(2)   0.31860   0.53160   0.73530   1.00000 ?
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) 0.00680 0.00530 0.00580 0.00000 0.00079 0.00000
B(1) 0.00540 0.01120 0.00420 0.00000 -0.00030 0.00000
O(1) 0.00730 0.02440 0.02070 0.00000 0.00370 0.00000
O(2) 0.01280 0.00610 0.00800 -0.00040 0.00130 -0.00030