#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/03/1000322.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_1000322
_chemical_name_systematic
;
Tetragallium tris(phosphate) difluoride dihydroxide dihydrate
;
_chemical_formula_structural       'Ga4 (P O4)3 F2 (O H)2 (H2 O)2'
_chemical_formula_analytical
;
Ga4 (P O4)3 F2 (O H)2 (H2 O)2 (N (C H2 C H2)3 N)0.5
;
_chemical_formula_sum            'F2 Ga4 H6 O16 P3'
_[local]_cod_chemical_formula_sum_orig 'H6 F2 Ga4 O16 P3'
_publ_section_title
;
Oxyfluorinated microporous compounds: III. Synthesis and crystal
structure of a new gallophosphate: Ga~4~P~3~O~12~F~2~(OH)~2~(H~2~O)~2~,
0.5 DABCO
;
_space_group_IT_number           88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_[local]_cod_cif_authors_sg_H-M  'I 41/a Z'
loop_
_publ_author_name
  'Loiseau, T'
  'Ferey, G'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    30
_journal_year                      1993
_journal_page_first                369
_journal_page_last                 381
_cell_length_a                     13.455(1)
_cell_length_b                     13.455(1)
_cell_length_c                     18.902(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3422.0
_cell_formula_units_Z              8
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,1/2-y,z'
  '3/4-y,1/4+x,1/4+z'
  '1/4+y,1/4-x,1/4+z'
  '-x,-y,-z'
  'x,1/2+y,-z'
  '1/4+y,3/4-x,3/4-z'
  '3/4-y,3/4+x,3/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,-y,1/2+z'
  '1/4-y,3/4+x,3/4+z'
  '3/4+y,3/4-x,3/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,y,1/2-z'
  '3/4+y,1/4-x,1/4-z'
  '1/4-y,1/4+x,1/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ga3+   3.000
  P5+    5.000
  F1-   -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
  Ga1   Ga3+  16 f 0.7010(1) 0.3632(1) 0.0918(1) 1.  0 d
  Ga2   Ga3+  16 f 0.6921(1) 0.1330(1) 0.1685(1) 1.  0 d
  P1    P5+   16 f 0.2646(1) 0.4979(1) 0.0383(1) 1.  0 d
  P2    P5+    8 e 0. 0.25 0.8827(1) 1.  0 d
  F1    F1-   16 f 0.3374(3) 0.9145(3) 0.5862(2) 1.  0 d
  O1    O2-   16 f 0.1676(3) 0.0656(3) 0.4150(2) 1.  0 d
  O2    O2-   16 f 0.3096(3) 0.0734(3) 0.4989(2) 1.  0 d
  O3    O2-   16 f 0.2929(3) 0.9247(3) 0.7178(2) 1.  0 d
  O4    O2-   16 f 0.1681(3) 0.9520(3) 0.5154(2) 1.  0 d
  O5    O2-   16 f 0.5572(3) 0.6783(3) 0.3345(2) 1.  0 d
  O6    O2-   16 f 0.4293(3) 0.6908(3) 0.4306(2) 1.  0 d
  O7    O2-   16 f 0.2459(3) 0.7610(3) 0.6580(2) 1.  0 d
  O8    O2-   16 f 0.2506(4) 0.7685(3) 0.5095(3) 1.  2 d
  H1    H1+   16 f 0.226 0.819 0.625 1.  0 d
  H2    H1+   16 f -1. -1. -1. 2.  0 dum
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ga1   0.0094(3) -0.0017(2) 0.0004(2) 0.0076(3) 0.0007(2) 0.0099(3)
  Ga2   0.0104(3) 0.0009(2) 0.0008(2) 0.0069(2) 0.0003(2) 0.0089(3)
  P1    0.0087(5) -0.0005(4) -0.0011(4) 0.0089(5) 0.0005(4) 0.0080(5)
  P2    0.0077(7) 0.0003(6) 0. 0.0075(7) 0. 0.0099(7)
  F1    0.0117(14) -0.0018(11) 0.0014(13) 0.0127(15) 0.0034(13) 0.0210(17)
  O1    0.0120(17) 0.0038(13) -0.0012(13) 0.0139(17) 0.0039(14) 0.0117(17)
  O2    0.020(2) -0.0027(14) -0.0072(15) 0.0110(17) 0.0019(14) 0.0131(17)
  O3    0.0146(17) 0.0001(13) 0.0036(13) 0.0105(16) -0.0018(13) 0.0116(16)
  O4    0.0136(17) -0.0004(13) 0.0011(3) 0.0133(17) 0.0041(13) 0.0095(15)
  O5    0.0192(19) 0.0061(14) 0.0014(15) 0.0108(17) -0.0004(14) 0.0137(18)
  O6    0.0170(19) -0.0065(15) 0.0054(15) 0.0114(17) -0.0024(14) 0.0167(18)
  O7    0.0138(17) -0.0022(13) -0.0014(14) 0.0095(16) 0.0007(14) 0.0192(19)
  O8    0.0312(26) .0000(17) 0.0139(19) 0.0128(19) -0.0018(17) 0.0223(22)
_refine_ls_R_factor_all            0.043
_cod_database_code 1000322