data_global
_chemical_name_mineral 'Szaibelyite'
loop_
_publ_author_name
'Takeuchi Y'
'Kudoh Y'
_journal_name_full 'American Mineralogist'
_journal_volume 60
_journal_year 1975
_journal_page_first 273
_journal_page_last 279
_publ_section_title
;
 Szaibelyite, Mq2(OH)[B2O4(OH)]: Crystal structure, pseudosymmetry, and
 polymorphism
;
_database_code_amcsd 453
_chemical_formula_sum 'Mg B O3 H'
_cell_length_a 12.577
_cell_length_b 10.393
_cell_length_c 3.139
_cell_angle_alpha 90.0
_cell_angle_beta 95.9
_cell_angle_gamma 90.0
_cell_volume 408.134
_exptl_crystal_density_diffrn  2.738
_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
Mg1   0.5047  0.1372  0.2348
Mg2   0.4129  0.4208  0.7104
B1   0.1372  0.168  0.7598
B2   0.3072  0.0472  0.6253
O1   0.0762  0.0616  0.7804
O2   0.1012  0.2908  0.775
O3   0.2476  0.1548  0.7208
O-h4   0.2481  0.4485  0.6078
O5   0.4134  0.0434  0.7155
O-h6   0.4084  0.2953  0.2059
H1   0.21  0.39  0.66
H2   0.33  0.28  0.1
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   0.01269  0.00711  0.01062  0.00066  0.00554  0.00033
Mg2   0.01665  0.0104  0.01467  0.00132  0.00475  -0.0023
B1   0.0222  0.0104  0.01892  -0.00659  0.00574  0.00164
B2   0.02379  0.01259  0.01837  -0.00329  0.00653  0.0023
O1   0.02062  0.01259  0.01492  0.00132  0.00475  0.00247
O2   0.02299  0.01204  0.01872  -0.00132  0.00515  0.00016
O3   0.02458  0.01642  0.02223  0.0  0.00317  -0.00296
O-h4   0.02696  0.01368  0.01872  0.0  0.00376  0.00707
O5   0.02141  0.01149  0.14817  -0.00132  0.00297  0.00016
O-h6   0.02141  0.01094  0.01748  -0.00263  0.00396  0.00099