# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zincsulfide
_database_code_depnum_ccdc_archive 'CCDC 1455221'
_audit_update_record             
;
2016-04-21 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;

#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        'Zinc sulfide'
_chemical_name_common            Zincsulfide
_chemical_formula_sum            'S Zn'
_chemical_properties_physical    semiconductor
_chemical_formula_analytical     ?
_chemical_formula_iupac          ZnS
_chemical_formula_weight         97.445
_chemical_melting_point          ?
_exptl_crystal_colour            white

_diffrn_ambient_temperature      300
_chemical_formula_structural     'Zn S'
_chemical_name_mineral           Zincblende




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
zn 14.07430 3.26550 7.03180 0.23330 5.16250 10.31630 2.41000 58.70970 1.30410
0.26000 0.93800
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
0.06800 0.07600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

#=============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'F -4 3 m'
_symmetry_space_group_name_Hall  'F -4 2 3'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
y,-x,-z
x,-y,-z
z,x,y
-x,-y,z
-y,-x,z
x,-z,-y
z,-x,-y
y,z,x
-y,x,-z
-x,y,-z
-z,-x,y
-x,-z,y
z,-y,-x
x,z,y
y,-z,-x
-y,z,-x
y,x,z
-x,z,-y
-z,x,-y
-y,-z,x
-z,-y,x
z,y,x
-z,y,-x
x+1/2,y+1/2,z
y+1/2,-x+1/2,-z
x+1/2,-y+1/2,-z
z+1/2,x+1/2,y
-x+1/2,-y+1/2,z
-y+1/2,-x+1/2,z
x+1/2,-z+1/2,-y
z+1/2,-x+1/2,-y
y+1/2,z+1/2,x
-y+1/2,x+1/2,-z
-x+1/2,y+1/2,-z
-z+1/2,-x+1/2,y
-x+1/2,-z+1/2,y
z+1/2,-y+1/2,-x
x+1/2,z+1/2,y
y+1/2,-z+1/2,-x
-y+1/2,z+1/2,-x
y+1/2,x+1/2,z
-x+1/2,z+1/2,-y
-z+1/2,x+1/2,-y
-y+1/2,-z+1/2,x
-z+1/2,-y+1/2,x
z+1/2,y+1/2,x
-z+1/2,y+1/2,-x
x+1/2,y,z+1/2
y+1/2,-x,-z+1/2
x+1/2,-y,-z+1/2
z+1/2,x,y+1/2
-x+1/2,-y,z+1/2
-y+1/2,-x,z+1/2
x+1/2,-z,-y+1/2
z+1/2,-x,-y+1/2
y+1/2,z,x+1/2
-y+1/2,x,-z+1/2
-x+1/2,y,-z+1/2
-z+1/2,-x,y+1/2
-x+1/2,-z,y+1/2
z+1/2,-y,-x+1/2
x+1/2,z,y+1/2
y+1/2,-z,-x+1/2
-y+1/2,z,-x+1/2
y+1/2,x,z+1/2
-x+1/2,z,-y+1/2
-z+1/2,x,-y+1/2
-y+1/2,-z,x+1/2
-z+1/2,-y,x+1/2
z+1/2,y,x+1/2
-z+1/2,y,-x+1/2
x,y+1/2,z+1/2
y,-x+1/2,-z+1/2
x,-y+1/2,-z+1/2
z,x+1/2,y+1/2
-x,-y+1/2,z+1/2
-y,-x+1/2,z+1/2
x,-z+1/2,-y+1/2
z,-x+1/2,-y+1/2
y,z+1/2,x+1/2
-y,x+1/2,-z+1/2
-x,y+1/2,-z+1/2
-z,-x+1/2,y+1/2
-x,-z+1/2,y+1/2
z,-y+1/2,-x+1/2
x,z+1/2,y+1/2
y,-z+1/2,-x+1/2
-y,z+1/2,-x+1/2
y,x+1/2,z+1/2
-x,z+1/2,-y+1/2
-z,x+1/2,-y+1/2
-y,-z+1/2,x+1/2
-z,-y+1/2,x+1/2
z,y+1/2,x+1/2
-z,y+1/2,-x+1/2

_cell_length_a                   5.40867
_cell_length_b                   5.40867
_cell_length_c                   5.40867
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_volume                     158.22350
_cell_formula_units_Z            2
_cell_measurement_temperature    300
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# The cooling rate is in K/min.  The pressure at which the sample was 
# prepared is in kPa.  The temperature of preparation is in K.        

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

#=============================================================================


# 7. EXPERIMENTAL DATA


_exptl_special_details           
; ?
;
_pd_instr_location               
; ?
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.378377
_diffrn_source                   synchrotron
_diffrn_source_type              synchrotron
_diffrn_source_target            ?
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  'Huber 8 axis motorized goniometric stage'
_diffrn_detector                 'MAR 345'
_diffrn_detector_type            ?

_pd_meas_scan_method             ?
_pd_meas_special_details         
; ?
;

_pd_meas_number_of_points        3441
_pd_meas_2theta_range_min        0.11015
_pd_meas_2theta_range_max        39.97970
_pd_meas_2theta_range_inc        0.011590

#=============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_background_function  ?
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        10.1516
_pd_proc_ls_prof_wR_factor       15.2983
_pd_proc_ls_prof_wR_expected     24.3073
_refine_ls_weighting_scheme      sigma

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       31.0420
_pd_proc_ls_prof_cwR_factor      33.0555
_pd_proc_ls_prof_cwR_expected    52.5215

#  The following items are not in the CIF standard, but are defined above

_pd_proc_ls_prof_chi2            0.3961
_pd_proc_ls_prof_echi2           0.3999

#  Items related to LS refinement

_refine_ls_R_I_factor            7.8006
_refine_ls_number_reflns         46
_refine_ls_number_parameters     2
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        0.0599
_pd_proc_2theta_range_max        39.9294
_pd_proc_2theta_range_inc        0.011590
_pd_proc_wavelength              0.378377

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 # Not in version 2.0.1
_atom_site_type_symbol
Zn1 0.00000 0.00000 0.00000 0.01188 1.00000 Uiso Zn2+
S1 0.25000 0.25000 0.25000 0.01252 0.90917 Uiso S2-
