#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/5/5000229.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_5000229
_chemical_name_systematic          'Pentalead tris(vanadate) chloride'
_chemical_name_mineral             'Vanadinite'
_chemical_name_mineral             'Brazilianite'
loop_
_publ_author_name
  'Gatehouse, B M'
  'Miskin, B K'
_journal_name_full                 'Acta Crystallographica B (24,1968-38,1982)'
_journal_volume                    30
_journal_year                      1974
_journal_page_first                1311
_journal_page_last                 1317
_cell_length_a                     11.233(6)
_cell_length_b                     10.142(5)
_cell_length_c                     7.097(4)
_cell_angle_alpha                  90
_cell_angle_beta                   97.37(2)
_cell_angle_gamma                  90
_cell_volume                       801.8
_cell_formula_units_Z              4
_exptl_crystal_density_meas        2.98(1)
_symmetry_space_group_name_H-M     'P 1 21/n 1'
_symmetry_Int_Tables_number        14
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  Al3+   3.000
  Na1+   1.000
  O2-   -2.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  P1    P5+    4 e 0.1804(1) 0.3122(1) 0.2375(2) 1.  0 d
  P2    P5+    4 e 0.3124(1) 0.3279(1) 0.7538(2) 1.  0 d
  Al1   Al3+   4 e 0.0432(2) 0.2204(1) 0.5614(2) 1.  0 d
  Al2   Al3+   4 e 0.2630(1) 0.0673(1) 0.5082(2) 1.  0 d
  Al3   Al3+   4 e 0.4594(1) 0.2545(1) 0.4328(2) 1.  0 d
  Na1   Na1+   4 e 0.3036(3) 0.0751(2) 0.0350(3) 1.  0 d
  O1    O2-    4 e 0.1035(3) 0.0794(3) 0.4498(4) 1.  0 d
  O2    O2-    4 e 0.4328(3) 0.1010(3) 0.5620(4) 1.  0 d
  O3    O2-    4 e 0.0030(3) 0.3496(3) 0.7243(4) 1.  0 d
  O4    O2-    4 e 0.4974(3) 0.3860(3) 0.2698(4) 1.  0 d
  O5    O2-    4 e 0.1145(3) 0.2392(3) 0.0664(4) 1.  0 d
  O6    O2-    4 e 0.2878(3) 0.2219(3) 0.3187(4) 1.  0 d
  O7    O2-    4 e 0.2260(3) 0.2135(3) 0.6811(4) 1.  0 d
  O8    O2-    4 e 0.3878(3) 0.2806(3) 0.9348(4) 1.  0 d
  O9    O2-    4 e 0.1000(3) 0.3403(3) 0.3935(4) 1.  0 d
  O10   O2-    4 e 0.3917(3) 0.3673(3) 0.6014(4) 1.  0 d
  O11   O2-    4 e 0.2259(3) 0.4468(3) 0.1822(4) 1.  0 d
  O12   O2-    4 e 0.2355(3) 0.4487(3) 0.7907(4) 1.  0 d
  H1    H1+    4 e 0.062(10) 0.003(10) 0.372(10) 1.  0 d
  H2    H1+    4 e 0.464(10) 0.098(10) 0.68(1) 1.  0 d
  H3    H1+    4 e 0.073(10) 0.408(10) 0.748(10) 1.  0 d
  H4    H1+    4 e 0.046(10) 0.058(10) 0.84(1) 1.  0 d