data_global
_chemical_name_mineral 'Solongoite'
loop_
_publ_author_name
'Yamnova N A'
'Simonov M A'
'Belov N V'
_journal_name_full 'Soviet Physics Crystallography'
_journal_volume 22 
_journal_year 1977
_journal_page_first 356
_journal_page_last 357
_publ_section_title
;
 Refined crystal structure of solongoite Ca2[B3O4(OH)4]Cl
;
_database_code_amcsd 0015575
_chemical_formula_sum 'Ca2 B3 O8 H4 Cl'
_cell_length_a 7.975
_cell_length_b 12.571
_cell_length_c 7.237
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 86.14
_cell_volume 723.890
_exptl_crystal_density_diffrn      2.570
_symmetry_space_group_name_H-M 'P 1 1 21/b'
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   0.09054   0.23788   0.15660   0.00950
Ca2   0.51673   0.29785   0.35715   0.00861
B1   0.79500   0.39010  -0.00060   0.00773
B2   0.40020   0.08510   0.22530   0.00798
B3   0.33000   0.42800   0.08730   0.00811
O2   0.33740   0.32070   0.07380   0.00899
O5   0.42740   0.47360   0.22270   0.00861
O6   0.32360   0.15180   0.37260   0.00823
O8   0.77530   0.50670   0.02230   0.01001
O-h1   0.29020   0.09570   0.05670   0.01026
O-h3   0.55770   0.13270   0.16920   0.00988
O-h4   0.78120   0.33720   0.18230   0.01077
O-h7   0.03010   0.13850   0.42640   0.00963
H1   0.23900   0.05400   0.04200   0.07599
H2   0.97100   0.10000   0.43100   0.05066
H3   0.82200   0.35900   0.25800   0.03800
H4   0.64200   0.10600   0.20300   0.06333
Cl   0.10060   0.38567   0.43600   0.01900
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 0.00963 0.00798 0.01140 0.00051 0.00000 0.00215
Ca2 0.01380 0.00583 0.00760 -0.00013 -0.00177 0.00025
B1 0.01039 0.00443 0.00963 0.00038 -0.00165 -0.00051
B2 0.01076 0.00507 0.00886 0.00000 0.00038 0.00076
B3 0.01000 0.00671 0.00950 0.00076 0.00089 -0.00051
O2 0.01279 0.00456 0.01089 0.00025 0.00101 -0.00038
O5 0.01317 0.00430 0.01076 0.00203 -0.00177 -0.00203
O6 0.01152 0.00456 0.00963 -0.00013 0.00304 -0.00126
O8 0.01406 0.00532 0.01216 0.00051 -0.00367 0.00000
O-h1 0.01330 0.00849 0.00963 0.00013 -0.00228 0.00076
O-h3 0.01039 0.00924 0.01140 -0.00215 0.00317 0.00038
O-h4 0.01748 0.00899 0.00696 0.00063 -0.00051 0.00190
O-h7 0.00887 0.00823 0.01241 -0.00013 0.00000 0.00025
Cl 0.02381 0.01419 0.02153 -0.00393 0.00494 -0.00139