data_global
_chemical_name_mineral 'Szaibelyite'
loop_
_publ_author_name
'Grice J D'
_journal_name_full 'The Canadian Mineralogist'
_journal_volume 46 
_journal_year 2008
_journal_page_first 671
_journal_page_last 677
_publ_section_title
;
 Szaibelyite: Crystal structure analysis and hydrogen bonding
;
_database_code_amcsd 0006191
_chemical_compound_source 'Penobsquis, Kings County, New Brunswick, Canada'
_chemical_formula_sum 'Mg B O3 H'
_cell_length_a 12.586
_cell_length_b 10.415
_cell_length_c 3.1340
_cell_angle_alpha 90
_cell_angle_beta 95.923
_cell_angle_gamma 90
_cell_volume 408.622
_exptl_crystal_density_diffrn      2.735
_symmetry_space_group_name_H-M 'P 1 21/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2-y,z'
  '1/2-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_U_iso_or_equiv
Mg1   0.50433   0.13724   0.23480   0.00791
Mg2   0.41242   0.42083   0.71030   0.00806
B1   0.13788   0.16810   0.75900   0.00790
B2   0.30629   0.04790   0.62120   0.00850
O1   0.07618   0.06199   0.78000   0.00870
O2   0.10053   0.29133   0.77430   0.00890
O3   0.24772   0.15513   0.71850   0.01040
O4   0.24785   0.44956   0.60620   0.01080
O5   0.41400   0.04335   0.71820   0.00860
O6   0.40869   0.29482   0.20740   0.00900
H4   0.19700   0.38700   0.67900   0.04200
H6   0.34800   0.26600   0.15400   0.02800
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
Mg1 0.00740 0.00710 0.00920 0.00020 0.00060 -1.00000
Mg2 0.00730 0.00780 0.00900 0.00050 0.00070 0.00040
B1 0.00770 0.00830 0.00730 0.00060 0.00070 0.00050
B2 0.00850 0.00780 0.00930 -0.00080 0.00130 0.00120
O1 0.00770 0.00760 0.01080 -4.00000 0.00130 0.00000
O2 0.00840 0.00670 0.01160 0.00050 0.00130 0.00000
O3 0.00700 0.00740 0.01710 -1.00000 0.00270 -0.00150
O4 0.00750 0.00930 0.01520 -0.00040 0.00030 0.00360
O5 0.00650 0.00800 0.01130 0.00070 0.00040 -0.00040
O6 0.00730 0.00820 0.01140 -5.00000 0.00090 0.00000