data_global
_chemical_name_mineral 'Howlite'
loop_
_publ_author_name
'Griffen D T'
_journal_name_full 'American Mineralogist'
_journal_volume 73 
_journal_year 1988
_journal_page_first 1138
_journal_page_last 1144
_publ_section_title
;
 Howlite, Ca2SiB5O9(OH)5: Structure refinement and hydrogen bonding
;
_database_code_amcsd 0001197
_chemical_formula_sum 'Ca2 Si B5 O14 H5'
_cell_length_a 12.820
_cell_length_b 9.351
_cell_length_c 8.608
_cell_angle_alpha 90
_cell_angle_beta 104.84
_cell_angle_gamma 90
_cell_volume 997.505
_exptl_crystal_density_diffrn      2.606
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+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
Ca1   0.11738   0.18339   0.14917 ?
Ca2   0.41192   0.82088   0.52253 ?
Si   0.14127   0.55510   0.01101 ?
B1   0.03710   0.47280   0.25590 ?
B2   0.32260   0.38340   0.02680 ?
B3   0.49270   0.42090   0.25080 ?
B4   0.34250   0.26230   0.28620 ?
B5   0.15730   0.64890   0.46970 ?
O1   0.08030   0.51380  -0.17380 ?
O2   0.12510   0.72170   0.05020 ?
O3   0.09920   0.45250   0.13490 ?
O4   0.26870   0.52370   0.03060 ?
O5   0.06140   0.59970   0.35290 ?
O6   0.43870   0.40880   0.08010 ?
O7   0.29140   0.16920   0.36310 ?
O8   0.28700   0.28120   0.12900 ?
O9   0.43720   0.33320   0.35390 ?
O10   0.49640   0.57110   0.29400 ?
O11   0.60140   0.35680   0.27240 ?
O12   0.24770   0.68510   0.39940 ?
O13   0.19750   0.54210   0.59870 ?
O14   0.05490   0.33630   0.35240 ?
H10   0.53400   0.59300   0.38500   0.03710
H11   0.34500   0.59800   0.68100   0.03080
H12   0.22500   0.68500   0.29800   0.05220
H13   0.18500   0.57400  -0.30800   0.03670
H14   0.00700   0.70400  -0.34200   0.02580
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
Ca1 0.00800 0.00800 0.00910 -0.00080 0.00260 -0.00060
Ca2 0.00710 0.00880 0.01010 0.00100 0.00230 0.00160
Si 0.00540 0.00550 0.00540 0.00030 0.00180 -0.00010
B1 0.00610 0.00780 0.00660 0.00040 0.00150 -0.00030
B2 0.00610 0.00700 0.00640 0.00010 0.00120 0.00000
B3 0.00730 0.00730 0.00890 0.00020 0.00190 0.00100
B4 0.00740 0.00740 0.00800 -0.00010 0.00220 0.00040
B5 0.00720 0.00690 0.00770 -0.00050 0.00140 -0.00060
O1 0.00590 0.01170 0.00670 0.00030 0.00060 -0.00150
O2 0.01460 0.00580 0.01080 0.00210 0.00620 0.00150
O3 0.00980 0.00780 0.00930 0.00080 0.00580 0.00090
O4 0.00570 0.00650 0.01010 0.00060 0.00170 -0.00040
O5 0.00750 0.00780 0.00950 0.00010 0.00080 -0.00250
O6 0.00540 0.01100 0.00640 -0.00020 0.00110 0.00070
O7 0.00860 0.01060 0.00640 -0.00200 0.00110 0.00190
O8 0.00800 0.00960 0.00860 -0.00220 0.00120 0.00250
O9 0.00760 0.00930 0.00760 -0.00210 0.00170 0.00040
O10 0.01750 0.00870 0.01340 -0.00190 0.00160 -0.00080
O11 0.00580 0.01150 0.01300 -0.00060 0.00080 0.00140
O12 0.01040 0.01560 0.01060 -0.00370 0.00460 -0.00160
O13 0.01220 0.01040 0.01180 -0.00050 0.00070 0.00390
O14 0.00870 0.00830 0.00880 -0.00070 0.00220 0.00210