data_global
_chemical_name_mineral 'Pentagonite'
loop_
_publ_author_name
'Ishida N'
'Kimata M'
'Nishida N'
'Hatta T'
'Shimizu M'
'Akasaka T'
_journal_name_full 'Journal of Mineralogical and Petrological Sciences'
_journal_volume 104 
_journal_year 2009
_journal_page_first 241
_journal_page_last 252
_publ_section_title
;
 Polymorphic relation between cavanite and pentagonite:
 genetic implications of oxonium ion in cavansite
;
_database_code_amcsd 0019265
_chemical_compound_source 'Deccan basalts, Wagholi, India'
_chemical_formula_sum 'Ca V Si4 O15 H8'
_cell_length_a 10.376
_cell_length_b 14.062
_cell_length_c 8.984
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1310.831
_exptl_crystal_density_diffrn      2.287
_symmetry_space_group_name_H-M 'C c m 21'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  '-x,y,1/2+z'
  '1/2-x,1/2+y,1/2+z'
  'x,-y,z'
  '1/2+x,1/2-y,z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca   0.23970   0.00000   0.26800   0.01100
V  -0.02230   0.00000   0.05620   0.00900
Si1   0.12750   0.20600   0.08820   0.00730
Si2   0.12340   0.20730   0.42730   0.00700
O1   0.12160   0.09260   0.08380   0.01210
O2   0.11910   0.09380   0.43520   0.01120
O3   0.25360   0.24610   0.00950   0.01710
O4   0.00340   0.25460   0.00620   0.01270
O5   0.12480   0.24560   0.25770   0.01370
O6  -0.09140   0.00000   0.21360   0.02300
Wat7   0.40030   0.11730   0.23810   0.04700
Wat8   0.61960   0.00000   0.00040   0.05300
Wat9   0.34740   0.00000  -0.10300   0.13100
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 0.00950 0.00950 0.01400 0.00000 0.00110 0.00000
V 0.00860 0.00750 0.01090 0.00000 -0.00190 0.00000
Si1 0.00640 0.00730 0.00820 -0.00090 0.00020 0.00090
Si2 0.00600 0.00770 0.00740 -0.00100 0.00050 -0.00020
O1 0.01000 0.00800 0.01800 0.00100 -0.00400 -0.00100
O2 0.01200 0.00700 0.01400 -0.00100 0.00400 -0.00100
O3 0.01200 0.01900 0.02000 0.00600 0.00600 0.00200
O4 0.00900 0.00800 0.02200 0.00100 -0.00600 0.00100
O5 0.02100 0.01100 0.00900 -0.00100 0.00200 0.00200
O6 0.02700 0.02700 0.01500 0.00000 0.00300 0.00000
Wat7 0.03700 0.05100 0.05300 -0.02800 -0.02100 0.02400
Wat8 0.04100 0.07600 0.04100 0.00000 0.02100 0.00000
Wat9 0.02600 0.12600 0.24000 0.00000 0.01900 0.00000