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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/1/53/65/1536550.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_1536550
loop_
_publ_author_name
'Petrosyants, S.P.'
'Ilyukhin, A.B.'
_publ_section_title
;
 Crystal structure of (NH4)3(Ga(NCS)6)*3H2O
;
_journal_name_full
;
Koordinatsionnaya Khimiya (= Coordination Chemistry (USSR))
;
_journal_page_first              839
_journal_page_last               839
_journal_volume                  19
_journal_year                    1993
_chemical_formula_sum            'C6 H18 Ga N9 O3 S6'
_chemical_name_systematic        '(N H4)3 Ga (N C S)6 (H2 O)3'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.734
_cell_length_b                   9.858
_cell_length_c                   13.564
_cell_volume                     1167.857
_citation_journal_id_ASTM        KOKHDC
_cod_data_source_file            Petrosyants_KOKHDC_1993_1383.cif
_cod_data_source_block           C6H18Ga1N9O3S6
_cod_original_formula_sum        'C6 H18 Ga1 N9 O3 S6'
_cod_database_code               1536550
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z-1/2
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
N2 N-3 0.091 -0.1206 0.3947 1 0.0
O2 O-2 0.5 0 0.287 0.5 0.0
O4 O-2 0.122 0.504 0.5 0.1 0.0
N4 N-3 0.5 0 0.287 0.5 0.0
O6 O-2 0.067 0.498 0.419 0.09 0.0
Ga1 Ga+3 0 0 0.5 1 0.0
C1 C+4 0.3174 0.1477 0.5 1 0.0
N7 N-3 0 0.5 0.432 0.08 0.0
N1 N-3 0.1958 0.109 0.5 1 0.0
O3 O-2 0.263 -0.49 0.5 0.14 0.0
O5 O-2 0 0.5 0.432 0.08 0.0
N5 N-3 0.263 -0.49 0.5 0.14 0.0
O1 O-2 0.5 0.5 0.3584 0.5 0.0
C2 C+4 0.159 -0.1786 0.3358 1 0.0
S2 S-2 0.2546 -0.2534 0.2483 1 0.0
N8 N-3 0.067 0.498 0.419 0.09 0.0
N6 N-3 0.122 0.504 0.5 0.1 0.0
S1 S-2 0.4946 0.2001 0.5 1 0.0
N3 N-3 0.5 0.5 0.3584 0.5 0.0
