#------------------------------------------------------------------------------
#$Date: 2017-09-11 08:26:27 +0200 (lun 11 de sep de 2017) $
#$Revision: 200438 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/75/1527596.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_1527596
loop_
_publ_author_name
'Johansson, G.'
_publ_section_title
;
 On the crystal structure of a basic gallium sulfate related to alunite
;
_journal_name_full               'Arkiv foer Kemi'
_journal_page_first              343
_journal_page_last               352
_journal_volume                  20
_journal_year                    1963
_chemical_formula_sum            'Ga3 H9 O15 S2'
_chemical_name_systematic        '((Ga2 O3)3 (S O3)4 (H2 O)9)1.5'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   7.178
_cell_length_b                   7.178
_cell_length_c                   17.17
_cell_volume                     766.139
_citation_journal_id_ASTM        ARKEAD
_cod_data_source_file            Johansson_ARKEAD_1963_1676.cif
_cod_data_source_block           H27Ga9O45S6
_cod_depositor_comments
;

2017-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_units_Z            1
_cod_original_cell_volume        766.1395
_cod_original_formula_sum        'H27 Ga9 O45 S6'
_cod_database_code               1527596
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
O1 O-2 0 0 0.3919 1 0.0
O2 O-2 0.2214 -0.2214 -0.0561 1 0.0
S1 S+6 0 0 0.3063 1 0.0
O3 O-2 0.1276 -0.1276 0.1355 1 0.0
O4 O-2 0 0 0 1 0.0
Ga1 Ga+3 0.5 0 0.5 1 0.0
