data_9000308
_chemical_name 'Pentagonite'
loop_
_publ_author_name
'Evans H T'
_journal_name_full "American Mineralogist"
_journal_volume 58
_journal_year 1973
_journal_page_first 412
_journal_page_last 424
_publ_section_title
;
 The crystal structures of cavansite and pentagonite
;
_chemical_formula_sum 'Si4 Ca V O15 H8'
_cell_length_a 10.386
_cell_length_b 14.046
_cell_length_c 8.975
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1309.289
_symmetry_space_group_name_H-M 'C c m 21'
loop_
_symmetry_equiv_pos_as_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
Si1   0.12720   0.20620   0.08710
Si2   0.12320   0.20740   0.42650
Ca   0.24030   0.00000   0.26740
V  -0.02240   0.00000   0.05530
O1   0.12310   0.09270   0.08420
O2   0.12010   0.09340   0.43580
O3   0.25320   0.24680   0.01150
O4   0.00360   0.25400   0.00750
O5   0.12290   0.24550   0.25730
O6  -0.08870   0.00000   0.21360
Wat7   0.39680   0.11880   0.24250
Wat8   0.62500   0.00000  -0.00350
Wat9   0.35300   0.00000  -0.09600