#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/61/4336114.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_4336114
loop_
_publ_author_name
'Hechang Lei'
'Kefeng Wang'
'Milinda Abeykoon'
'Emil S. Bozin'
'Cedomir Petrovic'
_publ_contact_author_address
'Condensed Matter Phys. & Mater. Sci. Dept., BNL, Upton, NY 11973, USA'
_publ_contact_author_email       petrovic@bnl.gov
_publ_contact_author_name        'Cedomir Petrovic'
_publ_section_title
;
 New Layered Fluorosulfide SrFBiS2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10685
_journal_page_last               10689
_journal_paper_doi               10.1021/ic4018135
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Bi2 F2 S4 Sr2'
_chemical_formula_weight         759.462
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   4.0790(2)
_cell_length_b                   4.0790(2)
_cell_length_c                   13.8140(5)
_cell_measurement_radiation      'x-rays, synchrotron'
_cell_measurement_temperature    300
_cell_measurement_wavelength     0.1839
_cell_volume                     229.841(18)
_computing_structure_refinement  GSAS
_computing_structure_solution    'starting values from the literature'
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
X17A beamline of the National Synchrotron Light Source, BNL, Upton, USA
;
_diffrn_radiation_type           'x-rays, synchrotron'
_diffrn_radiation_wavelength     0.1839
_pd_phase_name                   SrFBiS2
_refine_ls_wR_factor_all         0.138
_cod_data_source_file            ic4018135_si_001.cif
_cod_data_source_block           SrFBiS2
_cod_original_cell_volume        229.84(2)
_cod_original_sg_symbol_Hall     -P_4a_2a
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Sr2 F2 Bi2 S4'
_cod_database_code               4336114
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y+1/2,z
3 -y+1/2,x,z
4 y,-x+1/2,z
5 -x,y+1/2,-z
6 x+1/2,-y,-z
7 y+1/2,x+1/2,-z
8 -y,-x,-z
9 -x,-y,-z
10 x+1/2,y+1/2,-z
11 y+1/2,-x,-z
12 -y,x+1/2,-z
13 x,-y+1/2,z
14 -x+1/2,y,z
15 -y+1/2,-x+1/2,z
16 y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
Sr1 Sr 0.2500 0.2500 0.1025(2) 2 c Uiso 0.0069(4)
F1 F 0.7500 0.2500 0.0000 2 a Uiso 0.033(2)
Bi1 Bi 0.2500 0.2500 0.6286(5) 2 c Uiso 0.0183(3)
S1 S 0.2500 0.2500 0.379(3) 2 c Uiso 0.060(2)
S2 S 0.2500 0.2500 0.811(2) 2 c Uiso 0.019(1)
loop_
_pd_phase_id
_pd_phase_block_id
_pd_phase_mass_%
1 SrFBiS2 84(1)
2 Bi2S3 16(1)
