#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000349.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_1000349
_chemical_name_systematic
;
Ammonium oxonium gallium phosphate hydroxide fluoride *
;
_chemical_formula_structural
;
(N H4)0.93 (H3 O)0.07 Ga (P O4) (O H)0.5 F0.5
;
_chemical_formula_sum              'H4.43 F.5 Ga N.93 O4.57 P'
_publ_section_title
;
Oxyfluorinated microporous compounds. I. Crystal structure of
(NH~4~)~0.93~(H~3~O)~0.07~GaPO~4~(OH)~0.5~ F~0.5~: reexamination of the
structure of AlPO~4~-CJ2
;
loop_
_publ_author_name
  'Ferey, G'
  'Loiseau, T'
  'Lacorre, P'
  'Taulelle, F'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    105
_journal_year                      1993
_journal_page_first                179
_journal_page_last                 190
_cell_length_a                     9.593(2)
_cell_length_b                     9.742(2)
_cell_length_c                     9.981(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       932.8
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P 21 21 21'
_symmetry_Int_Tables_number        19
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2-x,-y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  P5+    5.000
  Ga3+   3.000
  O2-   -2.000
  N3-   -3.000
  F1-   -1.000
  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 a 0.4207(1) 0.2030(1) 0.3597(1) 1.  0 d
  P2    P5+    4 a 0.9239(1) 0.9823(1) 0.3628(1) 1.  0 d
  Ga1   Ga3+   4 a 0.6011(1) 0.2409(1) 0.6416(1) 1.  0 d
  Ga2   Ga3+   4 a 0.6531(1) 0.0194(1) 0.1779(1) 1.  0 d
  O1    O2-    4 a 0.4311(2) 0.3374(2) 0.2822(2) 1.  0 d
  O2    O2-    4 a 0.7687(2) 0.0168(2) 0.3417(2) 1.  0 d
  O3    O2-    4 a 0.5422(2) 0.0281(2) 0.0121(2) 1.  0 d
  O4    O2-    4 a 0.4709(2) 0.2194(2) 0.5044(2) 1.  0 d
  O5    O2-    4 a 0.0177(2) 0.0886(2) 0.2934(2) 1.  0 d
  O6    O2-    4 a 0.5431(2) 0.1599(2) 0.8005(2) 1.  0 d
  O7    O2-    4 a 0.4979(2) 0.0888(2) 0.2870(2) 1.  0 d
  O8    O2-    4 a 0.2670(2) 0.1561(2) 0.3720(2) 1.  0 d
  O9    O2-    4 a 0.6918(2) 0.0721(2) 0.5881(2) 1.  1 d
  N1    N3-    4 a 0.2419(3) 0.0901(3) 0.6873(3) 1.  4 d
  N2    N3-    4 a 0.4745(3) 0.3393(3) 0.0047(3) 0.86  4 d
  O10   O2-    4 a 0.4745(3) 0.3393(3) 0.0047(3) 0.14  3 d
  F1    F1-    4 a 0.7167(2) 0.1995(2) 0.1365(2) 1.  0 d
  H1    H1+    4 a 0.289(4) 0.026(3) 0.715(4) 1.  0 d
  H2    H1+    4 a 0.255(5) 0.159(3) 0.736(4) 1.  0 d
  H3    H1+    4 a 0.159(2) 0.072(4) 0.682(5) 1.  0 d
  H4    H1+    4 a 0.272(5) 0.112(4) 0.610(2) 1.  0 d
  H5    H1+    4 a 0.534(4) 0.281(4) 0.975(4) 0.965  0 d
  H6    H1+    4 a 0.400(3) 0.330(5) 0.958(4) 0.965  0 d
  H7    H1+    4 a 0.456(4) 0.320(4) 0.085(2) 0.965  0 d
  H8    H1+    4 a 0.504(4) 0.419(2) 0.996(4) 0.965  0 d
  H9    H1+    4 a 0.699(3) 0.069(3) 0.504(3) 1.  0 d
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
  P1    0.0049(2) 0.0010(1) -0.0005(2) 0.0057(2) -0.0006(1) 0.0068(2)
  P2    0.0056(2) -0.0004(1) -0.0003(1) 0.0061(2) -0.0007(2) 0.0055(2)
  Ga1   0.0054(1) .0000(1) -0.0001(1) 0.0057(1) 0.0005(1) 0.0060(1)
  Ga2   0.0059(1) 0.0009(1) .0000(1) 0.0067(1) -0.0003(1) 0.0067(1)
  O1    0.0168(7) 0.0009(5) 0.0041(5) 0.0066(5) 0.0012(5) 0.0103(6)
  O2    0.0074(6) 0.0026(6) -0.0019(4) 0.0225(7) -0.0033(6) 0.0088(6)
  O3    0.0103(6) 0.0019(5) 0.0003(4) 0.0140(6) 0.0018(5) 0.0061(5)
  O4    0.0238(9) 0.0069(7) -0.0092(6) 0.0177(8) -0.0038(6) 0.0107(6)
  O5    0.0138(6) -0.0043(5) 0.0008(5) 0.0097(6) 0.0006(5) 0.0096(6)
  O6    0.0165(7) 0.0038(5) 0.0034(5) 0.0082(5) 0.0025(5) 0.0089(6)
  O7    0.0138(7) 0.0036(5) 0.0052(6) 0.0093(6) -0.0028(5) 0.0165(7)
  O8    0.0047(5) 0.0011(5) 0.0007(6) 0.0094(6) 0.0018(7) 0.0313(10)
  O9    0.0089(5) 0.0024(5) -0.0004(4) 0.0101(6) -0.0010(4) 0.0073(5)
  N1    0.0172(9) -0.0001(8) 0.0032(9) 0.0219(10) 0.0050(9) 0.0267(12)
  N2    0.0377(15) 0.0176(12) .000(1) 0.0287(12) -0.0030(9) 0.0160(9)
  O10   0.0377(15) 0.0176(12) .000(1) 0.0287(12) -0.0030(9) 0.0160(9)
  F1    0.0176(7) -0.0037(5) 0.0012(7) 0.0102(5) 0.0023(6) 0.0264(8)
_refine_ls_R_factor_all            0.027