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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/1/53/56/1535604.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_1535604
loop_
_publ_author_name
'Troyanov, S.I.'
'Snigireva, E.M.'
'Ling, C.D.'
_publ_section_title
;
 X-ray and neutron diffraction studies of Rb4 Li H3 (X O4)4 (X = S, Se)
 single crystals
;
_journal_name_full               Kristallografiya
_journal_page_first              1066
_journal_page_last               1072
_journal_volume                  49
_journal_year                    2004
_chemical_formula_sum            'H3 Li O16 Rb4 S4'
_chemical_name_systematic        'Rb4 Li H3 (S O4)4'
_space_group_IT_number           76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6316
_cell_length_b                   7.6316
_cell_length_c                   29.5
_cell_volume                     1718.119
_citation_journal_id_ASTM        KRISAJ
_cod_data_source_file            Troyanov_KRISAJ_2004_1399.cif
_cod_data_source_block           H3Li1O16Rb4S4
_cod_original_formula_sum        'H3 Li1 O16 Rb4 S4'
_cod_database_code               1535604
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x,z+1/4
-x,-y,z+1/2
y,-x,z+3/4
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
S2 S+6 0.5054 0.5358 0.67085 1 0.0
O1 O-2 -0.1083 0.0986 0.68491 1 0.0
O10 O-2 0.8417 0.7533 0.82092 1 0.0
S3 S+6 0.909 0.6222 0.7902 1 0.0
S1 S+6 0.0376 0.1976 0.6671 1 0.0
H3 H+1 1.1855 0.8092 0.7532 1 0.0
O16 O-2 1.2914 0.8771 0.74586 1 0.0
H2 H+1 0.7099 0.576 0.7322 1 0.0
O13 O-2 1.5225 1.0579 0.77109 1 0.0
O12 O-2 1.008 0.7065 0.75373 1 0.0
O8 O-2 0.6571 0.6291 0.69273 1 0.0
O6 O-2 0.5692 0.4144 0.63648 1 0.0
O2 O-2 0.1645 0.0896 0.64397 1 0.0
Rb3 Rb+1 0.525 0.0294 0.66715 1 0.0
Rb1 Rb+1 0.1351 0.1163 0.53908 1 0.0
S4 S+6 1.3745 0.961 0.7881 1 0.0
H1 H+1 0.2361 0.3411 0.7053 1 0.0
O5 O-2 0.3941 0.6687 0.64996 1 0.0
Rb2 Rb+1 0.4353 0.6148 0.55172 1 0.0
O11 O-2 0.7568 0.5253 0.76831 1 0.0
O7 O-2 0.4139 0.4385 0.70629 1 0.0
Rb4 Rb+1 0.0189 0.7271 0.65751 1 0.0
O14 O-2 1.2456 1.0734 0.80932 1 0.0
O4 O-2 0.1265 0.273 0.71073 1 0.0
O3 O-2 -0.0115 0.3473 0.63962 1 0.0
Li1 Li+1 0.7809 0.3697 0.6041 1 0.0
O15 O-2 1.4223 0.8171 0.81826 1 0.0
O9 O-2 1.0097 0.4933 0.81427 1 0.0
