data_global
_chemical_name_mineral 'Krauskopfite'
loop_
_publ_author_name
'Coda A'
'dal Negro A'
'Rossi G'
_journal_name_full 'Atti della Accademia Nazionale dei Lincei'
_journal_volume 42 
_journal_year 1967
_journal_page_first 859
_journal_page_last 873
_publ_section_title
;
 The crystal structure of krauskopfite
;
_database_code_amcsd 0012050
_chemical_compound_source 'Rush Creek locality, Fresno County, California'
_chemical_formula_sum 'Ba Si2 O8 H6'
_cell_length_a 7.837
_cell_length_b 10.622
_cell_length_c 8.460
_cell_angle_alpha 90
_cell_angle_beta 94.53
_cell_angle_gamma 90
_cell_volume 702.049
_exptl_crystal_density_diffrn      3.099
_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
Ba   0.20617   0.14932   0.12217 ?
Si1   0.49067   0.38317   0.27346 ?
Si2   0.70113   0.24619   0.53086 ?
O1   0.53510   0.28850   0.12730 ?
O2   0.52050   0.52750   0.21820 ?
O3   0.30710   0.34940   0.31900 ?
O4   0.64070   0.36760   0.41750 ?
O5   0.76590   0.12990   0.43250 ?
O6   0.85660   0.29260   0.65940 ?
O7   0.12530   0.11830   0.45870 ?
O8   0.99300   0.43350   0.32920 ?
H1   0.11820   0.40010   0.32480   0.03166
H2   0.94420   0.35330   0.26820   0.03166
H3   0.99150   0.12200   0.44940   0.03166
H4   0.16530   0.02750   0.49840   0.03166
H5   0.81970   0.17610   0.26950   0.03166
H6   0.59010   0.06630   0.34030   0.03166
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
Ba 0.01670 0.01658 0.01513 -0.00042 0.00067 0.00000
Si1 0.01268 0.01143 0.01333 0.00000 0.00033 0.00091
Si2 0.01361 0.01429 0.01081 0.00000 0.00100 0.00182
O1 0.02721 0.01943 0.01441 0.00000 0.00267 0.00000
O2 0.02597 0.01829 0.02414 0.00210 -0.00401 0.00272
O3 0.01948 0.02001 0.02054 0.00210 0.00434 0.00272
O4 0.02257 0.01315 0.02198 0.00084 0.00067 0.00363
O5 0.02999 0.02115 0.01910 0.00336 0.00534 0.00227
O6 0.02164 0.02286 0.01153 0.00168 0.00367 0.00499
O7 0.02876 0.03029 0.02342 -0.00378 0.00100 0.00182
O8 0.02628 0.02515 0.02811 0.00084 0.00167 -0.00091