#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/05/1520500.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_1520500
loop_
_publ_author_name
'Michael B. Korzenski'
'George L. Schimek'
'Joseph W. Kolis'
_publ_section_title
;
 Hydrothermal synthesis and characterization of a new hydrated ammonium
 barium thioarsenate: (NH4)BaAsS4.2H2O
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              379
_journal_page_last               383
_journal_volume                  2
_journal_year                    2000
_chemical_formula_sum            'As Ba H8 N O2 S4'
_chemical_formula_weight         394.6
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.890(3)
_cell_length_b                   6.929(3)
_cell_length_c                   12.095(4)
_cell_volume                     996.5(6)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.063
_exptl_crystal_density_diffrn    2.630
_exptl_crystal_F_000             736
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1347
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_gt          0.0307
_cod_data_source_file            SSS-2000-2-379-383.cif
_cod_data_source_block           1
_cod_depositor_comments
;
atomic coordinates are obviously wrong (do not provide 
interatomic distances in accordance with the values
given in the paper)
;
_cod_original_formula_sum        'H8 As Ba N O2 S4'
_cod_database_code               1520500
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ba Ba 0.5829(1) 0.2500 0.3382(1) 0.022(1)
As As 0.8007(1) 0.2500 -0.0047(1) 0.015(1)
S1 S 0.8158(1) 0.2500 0.1737(1) 0.023(1)
S2 S 0.9636(1) 0.2500 -0.8330(1) 0.025(1)
S3 S 0.7106(1) -0.0043(1) -0.5720(1) 0.028(1)
O1 O 0.5465(3) 0.0082(5) 0.1593(2) 0.043(1)
N1 N 0.7464(4) 0.2500 -0.3084(3) 0.033(1)
H1 H 0.5773 0.0161 0.0979 0.095(11)
H2 H 0.4772 -0.2080 0.0143 0.095(11)
H3 H 0.7319 0.2500 -0.0387 0.095(11)
H4 H 0.8197 0.2500 -0.0289 0.095(11)
H5 H 0.7108 0.1319 -0.0301 0.095(11)
