#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/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
loop_
_publ_author_name
'Loiseau, T'
'Ferey, G'
_publ_section_title
;
Oxyfluorinated microporous compounds: III. Synthesis and crystal
structure of a new gallophosphate: Ga₄P₃O₁₂F₂(OH)₂(H₂O)₂,
0.5 DABCO
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_page_first              369
_journal_page_last               381
_journal_volume                  30
_journal_year                    1993
_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_structural     'Ga4 (P O4)3 F2 (O H)2 (H2 O)2'
_chemical_formula_sum            'F2 Ga4 H6 O16 P3'
_chemical_name_systematic
;
Tetragallium tris(phosphate) difluoride dihydroxide dihydrate
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.455(1)
_cell_length_b                   13.455(1)
_cell_length_c                   18.902(1)
_cell_volume                     3422.0
_refine_ls_R_factor_all          0.043
_cod_original_sg_symbol_H-M      'I 41/a Z'
_cod_original_formula_sum        'H6 F2 Ga4 O16 P3'
_cod_database_code               1000322
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_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
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ga3+ 3.000
P5+ 5.000
F1- -1.000
O2- -2.000
H1+ 1.000
