data_global
_chemical_name_mineral 'Penkvilksite'
loop_
_publ_author_name
'Cadoni M'
'Ferraris G'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 64 
_journal_year 2008
_journal_page_first i87
_journal_page_last i90
_publ_section_title
;
 Penkvilksite-2O: Na2TiSi4O11*2H2O
 Note: the second H could not be located
;
_database_code_amcsd 0010347
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Ti Si4 Na2 O13 H2'
_cell_length_a 16.320
_cell_length_b 8.7378
_cell_length_c 7.3854
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1053.165
_exptl_crystal_density_diffrn      2.625
_symmetry_space_group_name_H-M 'P n c a'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,y,-z'
  '1/2-x,-y,z'
  'x,1/2-y,1/2+z'
  '-x,1/2+y,1/2-z'
  '1/2-x,1/2+y,1/2+z'
  '1/2+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
Ti   0.00000   0.50000   0.00000   0.00800
Si1   0.07996   0.16049   0.12360   0.00780
Si2   0.15690   0.44096   0.26050   0.00780
Na   0.09700   0.69160   0.62820   0.02940
O1   0.15830   0.26050   0.19910   0.01120
O2   0.05190   0.03820   0.27260   0.01170
O3   0.00970   0.27940   0.06110   0.01160
O4   0.11460   0.05130  -0.04100   0.01210
O5   0.10630   0.54050   0.11490   0.01100
O6   0.25000   0.50000   0.27020   0.01300
O7W   0.19130   0.68440  -0.14570   0.04100
H   0.25750   0.70270  -0.16310   0.07000
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
Ti 0.01200 0.00760 0.00450 0.00080 -0.00040 -0.00050
Si1 0.01310 0.00690 0.00350 -0.00070 0.00010 -0.00070
Si2 0.01120 0.00900 0.00320 0.00000 0.00000 0.00010
Na 0.04500 0.01030 0.03240 -0.00550 -0.01930 0.00450
O1 0.01600 0.00880 0.00900 0.00430 -0.00360 0.00100
O2 0.01600 0.01100 0.00700 0.00240 0.00110 0.00230
O3 0.01300 0.01100 0.01100 0.00420 -0.00310 0.00180
O4 0.01900 0.01100 0.00700 0.00170 0.00640 -0.00170
O5 0.01800 0.00750 0.00780 -0.00300 -0.00110 0.00160
O6 0.01100 0.01700 0.01100 -0.00100 0.00000 0.00000
O7W 0.03100 0.05600 0.03600 -0.01500 -0.00700 0.02700