####################################################################### 
# 
# 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_LaSI
_database_code_depnum_ccdc_archive 'CCDC 2435068'
loop_
_audit_author_name
_audit_author_address
'Suguru Yoshida'
;Kyoto University
Japan
;
_audit_update_record             
;
2025-03-28 deposited with the CCDC.	2025-06-13 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        LaSI
_chemical_name_common            ?
_chemical_formula_moiety         'I La S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'I La S'
_chemical_formula_weight         297.87
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

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
la 20.57800 2.94817 19.59900 0.24448 11.37270 18.77260 3.28719 133.12399
2.14678 -0.94200 1.61500
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
i 20.14720 4.34700 18.99490 0.38140 7.51380 27.76600 2.27350 66.87760 4.07120
-1.14400 1.18700
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           Orthorhombic
_symmetry_space_group_name_H-M   'P c a b'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'

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

_cell_length_a                   7.37097(3)
_cell_length_b                   14.58707(7)
_cell_length_c                   7.08286(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     761.555(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_exptl_crystal_density_diffrn    5.196

_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           
; ?
;

# 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      293
_diffrn_source                   Synchrotron
_diffrn_radiation_type           
synchrotron # Put here the name of the beam-line and site 
_diffrn_radiation_wavelength     0.42020

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

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

_pd_meas_number_of_points        6337
_pd_meas_2theta_range_min        1.98600
_pd_meas_2theta_range_max        40.00200
_pd_meas_2theta_range_inc        0.006001

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

# 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     ?
_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        3.8935
_pd_proc_ls_prof_wR_factor       5.4308
_pd_proc_ls_prof_wR_expected     2.4208

#  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       17.1855
_pd_proc_ls_prof_cwR_factor      16.5302
_pd_proc_ls_prof_cwR_expected    7.3684

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

_pd_proc_ls_prof_chi2            5.0329
_pd_proc_ls_prof_echi2           5.0329

#  Items related to LS refinement

_refine_ls_R_I_factor            7.2112
_refine_ls_number_reflns         2018
_refine_ls_number_parameters     22
_refine_ls_number_restraints     0

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   2.2427

_refine_ls_shift/su_max          0.0
_refine_ls_shift/su_mean         ?


# 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        1.9849
_pd_proc_2theta_range_max        40.0009
_pd_proc_2theta_range_inc        0.006001
_pd_proc_wavelength              0.420200

_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
_atom_site_type_symbol
La1 0.02786(18) 0.08550(10) 0.2454(3) 0.0152(3) 1.00000 Uiso La
S1 0.2538(13) 0.4768(4) 0.4996(12) 0.0087(16) 1.00000 Uiso S
I1 0.4125(2) 0.19781(13) 0.3099(3) 0.0269(12) 1.00000 Uani I

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
_atom_site_aniso_type_symbol
I1 0.0116(10) 0.0493(15) 0.0196(11) -0.0052(11) -0.0046(11) 0.0084(12) I

# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 S1 2.892(8) 3_546 ?
La1 S1 2.858(9) 4_554 ?
La1 S1 2.855(9) 7_455 ?
La1 S1 2.881(8) 8_545 ?
S1 La1 2.892(8) 3_556 ?
S1 La1 2.858(9) 4_555 ?
S1 La1 2.855(9) 7_555 ?
S1 La1 2.881(8) 8_555 ?

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_3
_geom_angle_publ_flag
S1 La1 S1 127.6(5) 3_546 4_554 ?
S1 La1 S1 79.9(4) 3_546 7_455 ?
S1 La1 S1 75.7(4) 3_546 8_545 ?
S1 La1 S1 76.6(4) 4_554 7_455 ?
S1 La1 S1 83.0(4) 4_554 8_545 ?
S1 La1 S1 127.9(5) 7_455 8_545 ?
La1 S1 La1 101.4(3) 3_556 4_555 ?
La1 S1 La1 100.1(3) 3_556 7_555 ?
La1 S1 La1 113.3(2) 3_556 8_555 ?
La1 S1 La1 142.9(3) 4_555 7_555 ?
La1 S1 La1 97.0(3) 4_555 8_555 ?
La1 S1 La1 101.8(3) 7_555 8_555 ?



#=============================================================================
# Additional structures (last six sections and associated data_? identifiers) 
# may be added at this point.                                                 
#=============================================================================

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
