#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/42/4124261.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_4124261
loop_
_publ_author_name
'Lai, Xiaofang'
'Zhang, Hui'
'Wang, Yingqi'
'Wang, Xin'
'Zhang, Xian'
'Lin, Jianhua'
'Huang, Fuqiang'
_publ_section_title
;
 Observation of Superconductivity in Tetragonal FeS.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10148
_journal_page_last               10151
_journal_paper_doi               10.1021/jacs.5b06687
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'Fe S'
_chemical_formula_sum            'Fe S'
_chemical_formula_weight         87.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   3.6802(5)
_cell_length_b                   3.6802(5)
_cell_length_c                   5.0307(7)
_cell_measurement_temperature    298
_cell_volume                     68.135(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker D8 Focus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_crystal_colour            black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        79.98000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3750
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        80.0079
_pd_proc_2theta_range_min        5.0279
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.2696
_pd_proc_ls_prof_wR_expected     1.3939
_pd_proc_ls_prof_wR_factor       1.6212
_pd_proc_wavelength              1.540530
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.16
_refine_ls_number_parameters     70
_refine_ls_number_reflns         47
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.2598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_cod_data_source_file            ja5b06687_si_001.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4124261.cif.
;
_cod_original_cell_volume        68.134(15)
_cod_original_sg_symbol_H-M      'P 4/N M M'
_cod_database_code               4124261
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x,z
-x+1/2,-y+1/2,z
y,-x+1/2,z
-x+1/2,y,z
y,x,z
x,-y+1/2,z
-y+1/2,-x+1/2,z
-x,-y,-z
y+1/2,-x,-z
x+1/2,y+1/2,-z
-y,x+1/2,-z
x+1/2,-y,-z
-y,-x,-z
-x,y+1/2,-z
y+1/2,x+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Fe1 0.75000 0.25000 0.00000 0.01267 1.00000 Uiso Fe
S1 0.25000 0.25000 0.2523(18) 0.01267 1.00000 Uiso S
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690
-1.17900 3.20400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
s 6.90530 1.46790 5.20340 22.21510 1.43790 0.25360 1.58630 56.17200 0.86690
0.31900 0.55700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
s1 fe1 s1 108.8(4) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
fe1 s1 2.235(5) n
