# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_chalcopyrite-545C
_database_code_depnum_ccdc_archive 'CCDC 2033752'
loop_
_audit_author_name
_audit_author_address
'Sebastian Bette'
;Max Planck Institute for Solid State Research
Germany
;
_audit_update_record             
;
2020-09-24 deposited with the CCDC.	2020-12-23 downloaded from the CCDC.
;

_audit_creation_method           TOPAS

_chemical_name_common            chalcopyrite
_chemical_formula_moiety         'Cu0.5 Fe0.5 S'
_chemical_formula_sum            'Cu0.5 Fe0.5 S'
_chemical_formula_weight         91.76

_chemical_name_mineral           ?Chalkopyrit?
_cell_length_a                   5.32612(3)
_cell_length_b                   5.32612(3)
_cell_length_c                   5.32612(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     151.089(3)
_symmetry_space_group_name_H-M   F-43m
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -z, y '
'-x, z, -y '
'-x, y, -z '
'-y, -x, z '
'-y, -z, x '
'-y, z, -x '
'-y, x, -z '
'-z, -x, y '
'-z, -y, x '
'-z, y, -x '
'-z, x, -y '
'z, -x, -y '
'z, -y, -x '
'z, y, x '
'z, x, y '
'y, -x, -z '
'y, -z, -x '
'y, z, x '
'y, x, z '
'x, -y, -z '
'x, -z, -y '
'x, z, y '
'-x, -y, z '
'x+1/2, y+1/2, z '
'-x+1/2, -z+1/2, y '
'-x+1/2, z+1/2, -y '
'-x+1/2, y+1/2, -z '
'-y+1/2, -x+1/2, z '
'-y+1/2, -z+1/2, x '
'-y+1/2, z+1/2, -x '
'-y+1/2, x+1/2, -z '
'-z+1/2, -x+1/2, y '
'-z+1/2, -y+1/2, x '
'-z+1/2, y+1/2, -x '
'-z+1/2, x+1/2, -y '
'z+1/2, -x+1/2, -y '
'z+1/2, -y+1/2, -x '
'z+1/2, y+1/2, x '
'z+1/2, x+1/2, y '
'y+1/2, -x+1/2, -z '
'y+1/2, -z+1/2, -x '
'y+1/2, z+1/2, x '
'y+1/2, x+1/2, z '
'x+1/2, -y+1/2, -z '
'x+1/2, -z+1/2, -y '
'x+1/2, z+1/2, y '
'-x+1/2, -y+1/2, z '
'x+1/2, y, z+1/2 '
'-x+1/2, -z, y+1/2 '
'-x+1/2, z, -y+1/2 '
'-x+1/2, y, -z+1/2 '
'-y+1/2, -x, z+1/2 '
'-y+1/2, -z, x+1/2 '
'-y+1/2, z, -x+1/2 '
'-y+1/2, x, -z+1/2 '
'-z+1/2, -x, y+1/2 '
'-z+1/2, -y, x+1/2 '
'-z+1/2, y, -x+1/2 '
'-z+1/2, x, -y+1/2 '
'z+1/2, -x, -y+1/2 '
'z+1/2, -y, -x+1/2 '
'z+1/2, y, x+1/2 '
'z+1/2, x, y+1/2 '
'y+1/2, -x, -z+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, -y, -z+1/2 '
'x+1/2, -z, -y+1/2 '
'x+1/2, z, y+1/2 '
'-x+1/2, -y, z+1/2 '
'x, y+1/2, z+1/2 '
'-x, -z+1/2, y+1/2 '
'-x, z+1/2, -y+1/2 '
'-x, y+1/2, -z+1/2 '
'-y, -x+1/2, z+1/2 '
'-y, -z+1/2, x+1/2 '
'-y, z+1/2, -x+1/2 '
'-y, x+1/2, -z+1/2 '
'-z, -x+1/2, y+1/2 '
'-z, -y+1/2, x+1/2 '
'-z, y+1/2, -x+1/2 '
'-z, x+1/2, -y+1/2 '
'z, -x+1/2, -y+1/2 '
'z, -y+1/2, -x+1/2 '
'z, y+1/2, x+1/2 '
'z, x+1/2, y+1/2 '
'y, -x+1/2, -z+1/2 '
'y, -z+1/2, -x+1/2 '
'y, z+1/2, x+1/2 '
'y, x+1/2, z+1/2 '
'x, -y+1/2, -z+1/2 '
'x, -z+1/2, -y+1/2 '
'x, z+1/2, y+1/2 '
'-x, -y+1/2, z+1/2 '

_cell_formula_units_Z            4
_cell_measurement_temperature    818

_exptl_crystal_description       'microcrystalline powder'
_exptl_crystal_colour            grey

_exptl_crystal_density_diffrn    4.03

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
S1 S 4 0 0 0 1 3.413(14)
Fe1 Fe+3 4 0.25 0.25 0.25 0.5 3.413(14)
Cu1 Cu+1 4 0.25 0.25 0.25 0.5 3.413(14)

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_multiplicity
Fe1 S1 2.3063(0) 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_2
_geom_angle_site_symmetry_3

S1 Fe1 S1 109.471(1) 1_555 1_555 1_555

# Powder diffraction data for histogram  1
#==============================================================================

# 4. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
;
 ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; 
'Bruker D8 Advanced, Debye-Scherrer mode, MPI-FKF, Stuttgart, Germany'
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; 
'Standard Reference Materials NIST SRM640c (Silicon powder)'
;

_diffrn_ambient_temperature      818
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              Mo-tube
_diffrn_measurement_device_type  'Bruker D8 Advanced'
_diffrn_detector                 
; 
 Lynx Eye 1mm  
;
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             step
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     binning

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  'Johannson Ge(222) primary beam monochromator'

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 5. Specimen size and mounting information

# 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

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; 
'0.5 mm glass capillary'
;

_pd_spec_mount_mode              transmission

_pd_spec_shape                   cylinder

_diffrn_radiation_probe          X-ray
_diffrn_radiation_wavelength     0.7093
_diffrn_radiation_type           'Mo K\a'
_refine_ls_number_parameters     20
_pd_proc_ls_prof_R_factor        0.0591
_pd_proc_ls_prof_wR_factor       0.0759
_pd_proc_ls_prof_wR_expected     0.0618
_refine_ls_R_Fsqd_factor         0.0456
_refine_ls_goodness_of_fit_all   1.23
_pd_proc_ls_background_function  
;   
'Chebyshev polynomial'
;

_exptl_absorpt_process_details   
;   
 ?
;
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_pd_proc_ls_profile_function     
;
 Fundamental parameters
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_info_datetime           ?
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        10.0
_pd_meas_2theta_range_max        90.0
_pd_meas_2theta_range_inc        0.003
_pd_proc_2theta_range_min        10.0
_pd_proc_2theta_range_max        75.0
_pd_proc_2theta_range_inc        0.003
