data_global
_chemical_name_mineral 'Sulfoborite'
loop_
_publ_author_name
'Giese R F'
'Penna G'
_journal_name_full 'American Mineralogist'
_journal_volume 68 
_journal_year 1983
_journal_page_first 255
_journal_page_last 261
_publ_section_title
;
 The crystal structure of sulfoborite, Mg3SO4(B(OH)4)2(OH)F
;
_database_code_amcsd 0000890
_chemical_formula_sum 'B2 Mg3 S F O13 H9'
_cell_length_a 10.132
_cell_length_b 12.537
_cell_length_c 7.775
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 987.618
_exptl_crystal_density_diffrn      2.439
_symmetry_space_group_name_H-M 'P n m a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,z'
  '-x,1/2+y,-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '1/2-x,-y,1/2+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
B   0.31860   0.50280   0.08540 ?
Mg1   0.18380   0.25000   0.48490 ?
Mg2   0.06870   0.62610   0.25040 ?
S   0.48830   0.25000   0.39010 ?
F   0.47000   0.75000   0.14680 ?
O1   0.49390   0.65380   0.50190 ?
O2   0.35380   0.25000   0.31670 ?
O3   0.08510   0.25000   0.24790 ?
O-h4   0.16990   0.40910   0.46740 ?
O-h5   0.18000   0.49680   0.15320 ?
O-h6   0.14960   0.59650   0.49310 ?
O-h7   0.19850   0.75000   0.19850 ?
O-h8   0.40810   0.52410   0.22970 ?
H1   0.14800   0.45600   0.11100  -0.00405
H2   0.17500   0.42600   0.37500   0.00773
H3   0.35500   0.36200   0.04700  -0.00304
H4   0.39500   0.49400   0.29800   0.00190
H5   0.22900   0.75000   0.25400  -0.01773
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
B 0.00817 0.00796 0.00563 0.00077 0.00255 -0.00178
Mg1 0.00988 0.00844 0.00934 0.00000 -0.00104 0.00000
Mg2 0.00957 0.01059 0.00971 0.00000 0.00164 0.00207
S 0.00905 0.00916 0.00729 0.00000 0.00347 0.00000
F 0.00931 0.00987 0.01298 0.00000 -0.00639 0.00000
O1 0.01794 0.01274 0.01243 -0.00811 0.01026 -0.00795
O2 0.00931 0.02429 0.01351 0.00000 -0.00643 0.00000
O3 0.01659 0.01823 0.01305 0.00000 -0.01884 0.00000
O-h4 0.01929 0.00820 0.00781 -0.00206 -0.02275 -0.00030
O-h5 0.00707 0.01250 0.01145 -0.00290 0.00263 -0.00489
O-h6 0.01571 0.00916 0.01053 0.00438 -0.00531 -0.00094
O-h7 0.00681 0.01298 0.00747 0.00000 -0.00243 0.00000
O-h8 0.01311 0.01569 0.00842 -0.00618 -0.00471 0.00365