data_global
_chemical_name_mineral 'Hexahydroborite'
loop_
_publ_author_name
'Simonov M A'
'Yamnova N A'
'Kazanskaya E V'
'Egorov-Tismenko Y K'
'Belov N V'
_journal_name_full 'Doklady Akademii Nauk SSSR'
_journal_volume 228 
_journal_year 1976
_journal_page_first 1337
_journal_page_last 1340
_publ_section_title
;
 Crystal structure of Ca(B(OH)4)2(H2O)2
 Note: Data is transformed from 1st setting to 2nd setting
;
_database_code_amcsd 0012453
_chemical_formula_sum 'Ca B2 O10 H12'
_cell_length_a 8.006
_cell_length_b 6.649
_cell_length_c 8.012
_cell_angle_alpha 90
_cell_angle_beta 104.21
_cell_angle_gamma 90
_cell_volume 413.444
_exptl_crystal_density_diffrn      1.878
_symmetry_space_group_name_H-M 'P 1 2/a 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2-x,y,-z'
  '1/2+x,-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
Ca   0.75000  -0.03140   0.00000   0.01089
B   0.93130  -0.72920   0.81880   0.01229
O1   0.86980  -0.52290   0.77850   0.01836
O2   0.96650  -0.77740   0.00760   0.01570
O3   0.09820  -0.75100   0.77560   0.01558
O4   0.80730  -0.88290   0.73440   0.01583
O5   0.95640  -0.21110   0.57880   0.02381
H1   0.29300  -0.14900   0.33900   0.10512
H2   0.42000  -0.76700   0.34400   0.06839
H3   0.01100  -0.67800   0.08100   0.07852
H4   0.06800  -0.67400   0.37900   0.10512
H5   0.10300  -0.88600   0.38100   0.10385
H6   0.23500  -0.51000   0.21600   0.05573
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
Ca 0.00998 0.01088 0.01317 0.00000 0.00336 0.00000
B 0.01074 0.01026 0.01430 0.00183 -0.00061 0.00026
O1 0.01886 0.01151 0.02368 0.00000 0.00458 0.00052
O2 0.01861 0.01543 0.01277 -0.00444 0.00275 0.00000
O3 0.01114 0.01810 0.01821 -0.00340 0.00244 0.00340
O4 0.01544 0.01456 0.01620 -0.00575 0.00000 -0.00262
O5 0.02469 0.02873 0.01873 0.00131 0.00397 0.00314