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#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000505.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_1000505
_chemical_name_systematic          'Gallium phosphate(V) dihydrate'
_chemical_formula_structural       'Ga (P O4) (H2 O)2'
_chemical_formula_sum              'H4 Ga O6 P'
_publ_section_title
;
Crystal structure determination of the hydrated gallium phosphate Ga P
O4 . 2(H2 O), analog of variscite
;
loop_
_publ_author_name
  'Loiseau, T'
  'Paulet, C'
  'Ferey, G'
_journal_name_full                 'C. R. Acad. Sci. Paris, T. 1, Serie II'
_journal_coden_ASTM                CASCFN
_journal_volume                    1
_journal_year                      1998
_journal_page_first                667
_journal_page_last                 674
_cell_length_a                     9.9260(1)
_cell_length_b                     8.6189(1)
_cell_length_c                     9.7622(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       835.2
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ga3+   3.000
  P5+    5.000
  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
  Ga1   Ga3+   8 c 0.1323(1) 0.1539(1) 0.1704(1) 1.  0 d
  P1    P5+    8 c 0.1497(1) 0.4682(1) 0.3554(1) 1.  0 d
  O1    O2-    8 c 0.1105(2) 0.2989(2) 0.3233(2) 1.  0 d
  O2    O2-    8 c 0.0477(2) 0.5827(2) 0.2921(2) 1.  0 d
  O3    O2-    8 c 0.2888(2) 0.5046(2) 0.2956(2) 1.  0 d
  O4    O2-    8 c 0.1483(2) 0.4860(2) 0.5122(2) 1.  0 d
  O5    O2-    8 c 0.0577(2) 0.3336(2) 0.0568(2) 1.  2 d
  O6    O2-    8 c 0.3088(2) 0.2329(2) 0.1114(2) 1.  2 d
  H1    H1+    8 c 0.0644(67) 0.3081(67) -0.0394(67) 1.  0 d
  H2    H1+    8 c -0.0125(67) 0.3548(67) 0.0740(67) 1.  0 d
  H3    H1+    8 c 0.3150(63) 0.3173(63) 0.0865(63) 1.  0 d
  H4    H1+    8 c 0.3625(81) 0.1739(81) 0.1228(81) 1.  0 d
_refine_ls_R_factor_all            0.036