# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_single_phase
_database_code_depnum_ccdc_archive 'CCDC 1525916'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'In La O S2'
_chemical_formula_weight         333.853
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -1.1401 1.3225 'International Tables for Crystallography, Vol. C'
S S 0.0527 0.0607 'International Tables for Crystallography, Vol. C'
In In -2.1272 0.6711 'International Tables for Crystallography, Vol. C'
O O 0.0007 0.0027 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y+1/2,z

_cell_length_a                   4.08180(4)
_cell_length_b                   4.06679(3)
_cell_length_c                   12.67882(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     210.466(3)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            2
_cell_measurement_temperature    300

_cell_special_details            ?

_exptl_crystal_density_diffrn    5.2681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292.00

# 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              reflection

_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     ?
_pd_char_colour                  ?

# 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             ?

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_source                   synchrotron
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           ?
_diffrn_measurement_device_type  SPring-8_BL02B2
_diffrn_detector                 ?
_diffrn_detector_type            ?

_pd_meas_scan_method             step # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     0.496570
_diffrn_radiation_monochromator  ?

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        8335
_pd_meas_2theta_range_min        2.1000
_pd_meas_2theta_range_max        52.1040
_pd_meas_2theta_range_inc        0.0060

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

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

# 8. REFINEMENT DATA

# 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_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'Pseudo-Voigt function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.08729
_pd_proc_ls_prof_wR_factor       0.13246
_pd_proc_ls_prof_wR_expected     0.02987
_refine_ls_R_I_factor            0.07794
_refine_ls_R_Fsqd_factor         0.03697
_refine_ls_R_factor_all          0.03713

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment       ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   4.4351

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         0.0

# 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        3.0060
_pd_proc_2theta_range_max        49.9980
_pd_proc_2theta_range_inc        0.0060
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# 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_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
La1 0.25 0.25 0.0985(1) 1 2 e Uiso 0.0064(3) La
In1 0.1411(6) 0.25 0.6071(2) 0.5 2 e Uani 0.03874 In
In2 0.3589(6) 0.25 0.6071(2) 0.5 2 e Uani 0.03874 In
S1 0.25 0.25 0.4118(5) 1 2 e Uani 0.01807 S
S2 0.25 0.25 0.7890(4) 1 2 e Uiso 0.008(1) S
O1 0.75 0.25 0 1 2 e Uiso 0.007(3) O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
In1 0.041(2) 0.052(2) 0.024(1) 0 0 0
In2 0.04075 0.05194 0.02352 0 0 0
S1 0.016(3) 0.008(3) 0.030(3) 0 0 0

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

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.3861(7) . 2_645 ?
La1 O1 2.3861(7) . 2_655 ?
La1 O1 2.3925(7) . 1_555 ?
La1 O1 2.3925(7) . 1_455 ?
In1 In2 0.889(5) . 1_555 ?
In1 S2 2.349(5) . 1_555 ?
In1 S1 2.516(6) . 1_555 ?
In1 S1 2.596(2) . 2_546 ?
In1 S1 2.596(2) . 2_556 ?
In2 In1 0.889(5) . 1_555 ?
In2 S2 2.349(5) . 1_555 ?
In2 S1 2.516(6) . 1_555 ?
In2 S1 2.5962(5) . 2_646 ?
In2 S1 2.5962(5) . 2_656 ?
S1 In1 2.516(6) . 1_555 ?
S1 In2 2.516(6) . 1_555 ?
S1 In1 2.596(2) . 2_546 ?
S1 In2 2.5962(5) . 2_646 ?
S1 In1 2.596(2) . 2_556 ?
S1 In2 2.5962(5) . 2_656 ?
S2 In1 2.349(5) . 1_555 ?
S2 In2 2.349(5) . 1_555 ?
O1 La1 2.3861(7) . 2_645 ?
O1 La1 2.3861(7) . 2_655 ?
O1 La1 2.3925(7) . 1_555 ?
O1 La1 2.3925(7) . 1_655 ?
O1 O1 2.881 . 2_645 ?
O1 O1 2.881 . 2_655 ?
O1 O1 2.881 . 2_745 ?
O1 O1 2.881 . 2_755 ?

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
_geom_angle_publ_flag
In2 S1 La1 169.82(2) 1_555 . 1_555 ?
In2 S1 In1 20.4(1) 1_555 . 1_555 ?
####################################################################### 
# 
# 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_single_phase
_database_code_depnum_ccdc_archive 'CCDC 1525914'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'In La O S2'
_chemical_formula_weight         333.853
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -1.1401 1.3225 'International Tables for Crystallography, Vol. C'
S S 0.0527 0.0607 'International Tables for Crystallography, Vol. C'
In In -2.1272 0.6711 'International Tables for Crystallography, Vol. C'
O O 0.0007 0.0027 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y+1/2,z

_cell_length_a                   4.08614(4)
_cell_length_b                   4.07677(3)
_cell_length_c                   12.70890(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     211.708(3)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            2
_cell_measurement_temperature    500

_cell_special_details            ?

_exptl_crystal_density_diffrn    5.2372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292.00

# 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              reflection

_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     ?
_pd_char_colour                  ?

# 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             ?

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      500
_diffrn_source                   synchrotron
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           ?
_diffrn_measurement_device_type  SPring8_BL02B2
_diffrn_detector                 ?
_diffrn_detector_type            ?

_pd_meas_scan_method             step # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     0.496570
_diffrn_radiation_monochromator  ?

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        8001
_pd_meas_2theta_range_min        2.1000
_pd_meas_2theta_range_max        50.1000
_pd_meas_2theta_range_inc        0.0060

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

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

# 8. REFINEMENT DATA

# 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_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'Pseudo-Voigt function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.08132
_pd_proc_ls_prof_wR_factor       0.12517
_pd_proc_ls_prof_wR_expected     0.03015
_refine_ls_R_I_factor            0.07349
_refine_ls_R_Fsqd_factor         0.03930
_refine_ls_R_factor_all          0.03930

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment       ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     30
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   4.1510

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         0.0

# 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        3.0060
_pd_proc_2theta_range_max        49.9980
_pd_proc_2theta_range_inc        0.0060
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# 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_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
La1 0.25 0.25 0.0984(1) 1 2 e Uiso 0.0103(3) La
In1 0.1538(8) 0.25 0.6070(2) 0.5 2 e Uani 0.04969 In
In2 0.3462(8) 0.25 0.6070(2) 0.5 2 e Uani 0.04969 In
S1 0.25 0.25 0.4125(5) 1 2 e Uani 0.02542 S
S2 0.25 0.25 0.7886(4) 1 2 e Uiso 0.016(1) S
O1 0.75 0.25 0 1 2 e Uiso 0.013(3) O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
In1 0.060(4) 0.059(2) 0.030(1) 0 0 0
In2 0.05988 0.05936 0.02984 0 0 0
S1 0.020(4) 0.019(4) 0.037(4) 0 0 0

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

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.3916(7) . 2_645 ?
La1 O1 2.3916(7) . 2_655 ?
La1 O1 2.3956(7) . 1_555 ?
La1 O1 2.3956(7) . 1_455 ?
In1 In2 0.786(7) . 1_555 ?
In1 S2 2.341(5) . 1_555 ?
In1 S1 2.503(6) . 1_555 ?
In1 S1 2.634(2) . 2_546 ?
In1 S1 2.634(2) . 2_556 ?
In2 In1 0.786(7) . 1_555 ?
In2 S2 2.341(5) . 1_555 ?
In2 S1 2.503(6) . 1_555 ?
In2 S1 2.6341(5) . 2_646 ?
In2 S1 2.6341(5) . 2_656 ?
S1 In1 2.503(6) . 1_555 ?
S1 In2 2.503(6) . 1_555 ?
S1 In1 2.634(2) . 2_546 ?
S1 In2 2.6341(5) . 2_646 ?
S1 In1 2.634(2) . 2_556 ?
S1 In2 2.6341(5) . 2_656 ?
S2 In1 2.341(5) . 1_555 ?
S2 In2 2.341(5) . 1_555 ?
O1 La1 2.3916(7) . 2_645 ?
O1 La1 2.3916(7) . 2_655 ?
O1 La1 2.3956(7) . 1_555 ?
O1 La1 2.3956(7) . 1_655 ?
O1 O1 2.886 . 2_645 ?
O1 O1 2.886 . 2_655 ?
O1 O1 2.886 . 2_745 ?
O1 O1 2.886 . 2_755 ?

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
_geom_angle_publ_flag
In2 S1 La1 170.96(2) 1_555 . 1_555 ?
In2 S1 In1 18.1(2) 1_555 . 1_555 ?
####################################################################### 
# 
# 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_single_phase
_database_code_depnum_ccdc_archive 'CCDC 1525915'
_audit_update_record             
;
2017-01-06 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
# Get _chemical_formula_moiety using checkCIF
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'In La O S2'
_chemical_formula_weight         333.853
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -1.1401 1.3225 'International Tables for Crystallography, Vol. C'
S S 0.0527 0.0607 'International Tables for Crystallography, Vol. C'
In In -2.1272 0.6711 'International Tables for Crystallography, Vol. C'
O O 0.0007 0.0027 'International Tables for Crystallography, Vol. C'

#===============================================================================
# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_Int_Tables_number      11

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z
3 -x,-y,-z
4 x,-y+1/2,z

_cell_length_a                   4.07622(4)
_cell_length_b                   4.05873(4)
_cell_length_c                   12.6612(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     209.470(3)
# If checkCIF gives a different Z value, change both
# _chemical_formula_sum and _chemical_formula_weight.
_cell_formula_units_Z            2
_cell_measurement_temperature    100

_cell_special_details            ?

_exptl_crystal_density_diffrn    5.2931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292.00

# 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              reflection

_pd_spec_shape                   flat_sheet

_pd_char_particle_morphology     ?
_pd_char_colour                  ?

# 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             ?

_exptl_absorpt_coefficient_mu    ?
# The next four fields are normally only needed for transmission experiments.
_exptl_absorpt_correction_type   ? # include if applicable
_exptl_absorpt_process_details   ? # include if applicable
_exptl_absorpt_correction_T_min  ? # include if applicable
_exptl_absorpt_correction_T_max  ? # include if applicable

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# 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               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      100
_diffrn_source                   synchrotron
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_radiation_type           ?
_diffrn_measurement_device_type  SPring-8_BL02B2
_diffrn_detector                 ?
_diffrn_detector_type            ?

_pd_meas_scan_method             step # options are 'step', 'cont',
#' 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
; ?
;

_diffrn_radiation_wavelength     0.496570
_diffrn_radiation_monochromator  ?

# The following four items give details of the measured (not processed)
# powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        8001
_pd_meas_2theta_range_min        2.1000
_pd_meas_2theta_range_max        50.1000
_pd_meas_2theta_range_inc        0.0060

# The following three items are used for time-of-flight measurements only.

_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/detc         ?
_pd_meas_2theta_fixed            ?

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

# 8. REFINEMENT DATA

# 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_calc_method                  'Rietveld Refinement'

_pd_proc_ls_profile_function     'Pseudo-Voigt function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     
; ?
;
# Replace '; ?' with the following four lines for the March-Dollase function:
#; $P_k = \sum_{j=1}^{m_k} \frac{1}{m_k}
#\left( r^2 \cos^2 \alpha_j +r^{-1}\ sin^2 \alpha_j \right)^{-3/2}$
#with a preferred-orientation vector, (hkl),
#and <i>r</i> = 1.0(0)

_pd_proc_ls_prof_R_factor        0.09667
_pd_proc_ls_prof_wR_factor       0.14201
_pd_proc_ls_prof_wR_expected     0.02928
_refine_ls_R_I_factor            0.08466
_refine_ls_R_Fsqd_factor         0.04161
_refine_ls_R_factor_all          0.04077

_refine_special_details          
; ?
;

_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     1/yi
# The following line must be commented out in the absence of H atoms.
#_refine_ls_hydrogen_treatment       ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_number_constraints    5

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   4.8494

_refine_ls_restrained_S_all      ?
# The following item can be obtained by setting NPRINT at 2 in *.ins.
_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?

_refine_diff_density_max         0.0
_refine_diff_density_min         0.0

# 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        3.0060
_pd_proc_2theta_range_max        49.9980
_pd_proc_2theta_range_inc        0.0060
_pd_proc_wavelength              ?


# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting
# of one data block containing a single powder profile. The value of
# _pd_block_diffractogram_id is used to associate each refinement with
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id       ?

# 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_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
La1 0.25 0.25 0.0986(1) 1 2 e Uiso 0.0028(3) La
In1 0.1349(5) 0.25 0.6071(2) 0.5 2 e Uani 0.02846 In
In2 0.3651(5) 0.25 0.6071(2) 0.5 2 e Uani 0.02846 In
S1 0.25 0.25 0.4116(5) 1 2 e Uani 0.01122 S
S2 0.25 0.25 0.7889(4) 1 2 e Uiso 0.003(1) S
O1 0.75 0.25 0 1 2 e Uiso 0.006(3) O

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
In1 0.026(2) 0.045(2) 0.015(1) 0 0 0
In2 0.02556 0.0448 0.01502 0 0 0
S1 0.011(3) 0.003(3) 0.020(3) 0 0 0

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

#10. GEOMETRICAL PARAMETERS

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 O1 2.3823(7) . 2_645 ?
La1 O1 2.3823(7) . 2_655 ?
La1 O1 2.3898(7) . 1_555 ?
La1 O1 2.3898(7) . 1_455 ?
In1 In2 0.939(4) . 1_555 ?
In1 S2 2.349(5) . 1_555 ?
In1 S1 2.519(6) . 1_555 ?
In1 S1 2.576(2) . 2_546 ?
In1 S1 2.576(2) . 2_556 ?
In2 In1 0.939(4) . 1_555 ?
In2 S2 2.349(5) . 1_555 ?
In2 S1 2.519(6) . 1_555 ?
In2 S1 2.5760(5) . 2_646 ?
In2 S1 2.5760(5) . 2_656 ?
S1 In1 2.519(6) . 1_555 ?
S1 In2 2.519(6) . 1_555 ?
S1 In1 2.576(2) . 2_546 ?
S1 In2 2.5760(5) . 2_646 ?
S1 In1 2.576(2) . 2_556 ?
S1 In2 2.5760(5) . 2_656 ?
S2 In1 2.349(5) . 1_555 ?
S2 In2 2.349(5) . 1_555 ?
O1 La1 2.3823(7) . 2_645 ?
O1 La1 2.3823(7) . 2_655 ?
O1 La1 2.3898(7) . 1_555 ?
O1 La1 2.3898(7) . 1_655 ?
O1 O1 2.8761 . 2_645 ?
O1 O1 2.8761 . 2_655 ?
O1 O1 2.8761 . 2_745 ?
O1 O1 2.8761 . 2_755 ?

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
_geom_angle_publ_flag
In2 S1 La1 169.26(2) 1_555 . 1_555 ?
In2 S1 In1 21.5(1) 1_555 . 1_555 ?
