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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/45/1534517.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_1534517
loop_
_publ_author_name
'Lesage, J.'
'Guesdon, A.'
'Petricek, V'
'Raveau, B.'
_publ_section_title
;
 The anionic 3D-framework [Ga2 (P O4)3] : a microporous host lattice for
 various species
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              3581
_journal_page_last               3589
_journal_volume                  177
_journal_year                    2004
_chemical_formula_sum            'Cs0.54 Ga2 H9.84 N2.46 O12 P3'
_chemical_name_systematic        'Cs0.54 (N H4)2.46 (Ga2 (P O4)3)'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.412
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.392
_cell_length_b                   10.3579
_cell_length_c                   9.0436
_cell_volume                     1167.881
_citation_journal_id_ASTM        JSSCBI
_cod_data_source_file            Lesage_JSSCBI_2004_1502.cif
_cod_data_source_block           H9.84Cs0.54Ga2N2.46O12P3
_cod_original_formula_sum        'H9.84 Cs0.54 Ga2 N2.46 O12 P3'
_cod_database_code               1534517
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z+1/2
-x,-y,-z
x,-y,z-1/2
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,-z
x+1/2,-y+1/2,z-1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H1 H+1 0.449 0.319 0.058 1 0.0
O4 O-2 0.22984 0.05169 0.53083 1 0.0
Cs1 Cs+1 0 0.12672 0.25 0.5382 0.0
H3 H+1 0.379 0.246 0.127 1 0.0
H2 H+1 0.347 0.373 0.014 1 0.0
O1 O-2 0.26144 0.22917 0.33698 1 0.0
N1 N-3 0 0.12672 0.25 0.4618 0.0
O2 O-2 0.2823 -0.08313 0.32864 1 0.0
H4 H+1 0.356 0.26 -0.043 1 0.0
O6 O-2 0.09015 0.8915 0.1389 1 0.0
O3 O-2 0.44869 0.08668 0.60803 1 0.0
Ga1 Ga+3 0.331402 0.07678 0.41892 1 0.0
N2 N-3 0.38597 0.2958 0.0412 1 0.0
P2 P+5 0.20666 0.8729 0.16066 1 0.0
O5 O-2 0.41873 0.094 0.28341 1 0.0
P1 P+5 0.5 0.00449 0.25 1 0.0
