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#$Date: 2016-12-18 22:49:48 +0200 (Sun, 18 Dec 2016) $
#$Revision: 189201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/80/1518093.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_1518093
loop_
_publ_author_name
'Cordier, Gerhard'
'Schafer, Herbert'
'Schwidetzky, Christoph'
_publ_section_title
;
 Sr2Sb2S5.15H2O, ein neues oligothioantimonat(III)
;
_journal_name_full               'Revue de Chimie Minerale'
_journal_page_first              722
_journal_page_last               727
_journal_volume                  22
_journal_year                    1985
_chemical_formula_sum            'H30 O15 S5 Sb2 Sr2'
_chemical_formula_weight         849.313
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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                 91.4(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.390(5)
_cell_length_b                   9.410(4)
_cell_length_c                   16.908(5)
_cell_volume                     2447.9(15)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    6.992
_exptl_crystal_density_diffrn    2.223
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1894
_refine_ls_wR_factor_gt          0.077
_cod_data_source_file            RCM-1985-22-722-727.cif
_cod_data_source_block           Sr2Sb2S5-15H2O
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1518093
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
Sb Sb Uani 0.88430(10) 0.62290(10) 0.22800(10) 1.000 0.0195(3) 0
S1 S Uani 0.00000 0.8056(6) 0.25000 1.000 0.0208(17) 0
S2 S Uani 0.0963(3) 0.4099(5) 0.9115(3) 1.000 0.0244(12) 0
S3 S Uani 0.2376(3) 0.2210(5) 0.7725(2) 1.000 0.0246(11) 0
O1 O Uani 0.6436(8) 0.5691(14) 0.3237(7) 1.000 0.033(4) 2
O2 O Uani 0.5243(7) 0.4007(12) 0.4343(7) 1.000 0.024(4) 2
O3 O Uani 0.7287(6) 0.8281(11) 0.4195(6) 1.000 0.017(3) 2
O4 O Uani 0.7625(8) 0.4396(14) 0.4445(7) 1.000 0.031(4) 2
O5 O Uani 0.6103(8) 0.8359(13) 0.5693(7) 1.000 0.028(4) 2
O6 O Uani 0.6393(9) 0.4074(18) 0.5892(8) 1.000 0.051(5) 2
O7 O Uani 0.5119(8) 0.7697(13) 0.4085(8) 1.000 0.032(4) 2
O8 O Uani 0.00000 0.187(2) 0.25000 1.000 0.043(7) 2
Sr Sr Uani 0.86860(10) 0.8902(2) 0.51800(10) 1.000 0.0174(4) 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Sb S2 97.43(16) 1_655 3_666 yes
S1 Sb S3 97.74(18) 1_655 3_666 yes
S2 Sb S3 101.09(18) 3_666 3_666 yes
Sb S1 Sb 93.0(2) 1_455 2_655 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb S1 2.497(4) 1_655 yes
Sb S2 2.405(5) 3_666 yes
Sb S3 2.383(5) 3_666 yes
