data_global
_amcsd_formula_title 'H3BO3'
loop_
_publ_author_name
'Shuvalov R R'
'Burns P C'
_journal_name_full 'Acta Crystallographica'
_journal_volume 59 
_journal_year 2003
_journal_page_first i47
_journal_page_last i49
_publ_section_title
;
 A new polytype of orthoboric acid, H3BO3-3T
;
_database_code_amcsd 0018654
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'B O3 H3'
_cell_length_a 7.0453
_cell_length_b 7.0453
_cell_length_c 9.5608
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 410.983
_exptl_crystal_density_diffrn      1.499
_symmetry_space_group_name_H-M 'P 32'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '-y,x-y,2/3+z'
  '-x+y,-x,1/3+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
B1   0.18370   0.64030   0.28490   0.04850
B2   0.51800   0.30690   0.29640   0.02770
O1   0.06210   0.73930   0.28050   0.05140
O2   0.08640   0.41950   0.28080   0.04670
O3   0.40900   0.76500   0.28690   0.04410
O4   0.64370   0.21030   0.29290   0.04130
O5   0.29500   0.18320   0.29980   0.05060
O6   0.61360   0.52940   0.29040   0.04640
H1   0.13300   0.87700   0.31600   0.01500
H2  -0.05700   0.36100   0.31100   0.01300
H3   0.48300   0.69500   0.31100   0.02200
H4   0.56500   0.07700   0.33300   0.04800
H5   0.24300   0.27400   0.32400   0.02700
H6   0.75500   0.60200   0.31800   0.02700
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
B1 0.04500 0.05600 0.05000 0.02900 -0.00050 -0.00200
B2 0.01440 0.01770 0.05300 0.00930 0.00070 0.00150
O1 0.02460 0.03840 0.09700 0.01980 -0.00210 -0.00490
O2 0.02630 0.02780 0.08590 0.01330 -0.00380 -0.00240
O3 0.02330 0.02540 0.08200 0.01080 -0.00060 -0.00320
O4 0.02790 0.02490 0.07200 0.01380 -0.00070 -0.00250
O5 0.02840 0.03790 0.09020 0.02010 -0.00260 0.00100
O6 0.03070 0.03250 0.07720 0.01670 0.00700 0.00800