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 0000453
_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
_cell_angle_beta 95.9
_cell_angle_gamma 90
_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   0.50470   0.13720   0.23480
Mg2   0.41290   0.42080   0.71040
B1   0.13720   0.16800   0.75980
B2   0.30720   0.04720   0.62530
O1   0.07620   0.06160   0.78040
O2   0.10120   0.29080   0.77500
O3   0.24760   0.15480   0.72080
O-h4   0.24810   0.44850   0.60780
O5   0.41340   0.04340   0.71550
O-h6   0.40840   0.29530   0.20590
H1   0.21000   0.39000   0.66000
H2   0.33000   0.28000   0.10000
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 0.01040 0.01467 0.00132 0.00475 -0.00230
B1 0.02220 0.01040 0.01892 -0.00659 0.00574 0.00164
B2 0.02379 0.01259 0.01837 -0.00329 0.00653 0.00230
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 0.00000 0.00317 -0.00296
O-h4 0.02696 0.01368 0.01872 0.00000 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