# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_LaNi2Si
_database_code_depnum_ccdc_archive 'CCDC 2149842'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La Ni2 Si'
_chemical_formula_weight         284.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3m

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


_cell_length_a                   4.0263(3)
_cell_length_b                   4.0263(3)
_cell_length_c                   15.066(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     211.51(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    116
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      31.93

_exptl_crystal_description       'irregular fragment'
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             381
_exptl_absorpt_coefficient_mu    28.154
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_T_max  0.2
_exptl_absorpt_process_details   'blessing, 1995'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            116
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.06
_diffrn_reflns_theta_max         31.93
_reflns_number_total             116
_reflns_number_gt                103
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+1.6044P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0266(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         116
_refine_ls_number_parameters     9
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0113
_refine_ls_wR_factor_ref         0.0335
_refine_ls_wR_factor_gt          0.0334
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.0000 0.0000 0.0000 0.0095(3) Uani 1 6 d S . .
Ni2 Ni 0.0000 0.0000 0.19763(6) 0.0085(3) Uani 1 3 d S . .
Si3 Si 0.0000 0.0000 0.5000 0.0088(6) Uani 1 6 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Ni2 2.9775(10) . ?
La1 Ni2 2.9776(10) 4 ?
La1 Ni2 3.0957(7) 10 ?
La1 Ni2 3.0957(7) 13_444 ?
La1 Ni2 3.0957(6) 10_445 ?
La1 Ni2 3.0957(6) 13_554 ?
La1 Ni2 3.0957(7) 10_455 ?
La1 Ni2 3.0957(7) 13_544 ?
La1 Si3 3.4218(3) 13_554 ?
La1 Si3 3.4218(3) 7_444 ?
La1 Si3 3.4218(3) 13_444 ?
La1 Si3 3.4218(3) 7_554 ?
La1 Si3 3.4218(3) 13_544 ?
La1 Si3 3.4218(3) 7_454 ?
La1 La1 4.0263(3) 1_665 ?
La1 La1 4.0263(3) 1_445 ?
La1 La1 4.0263(3) 1_455 ?
La1 La1 4.0263(3) 1_655 ?
La1 La1 4.0263(3) 1_545 ?
La1 La1 4.0263(3) 1_565 ?
Ni2 Si3 2.3709(3) 13_444 ?
Ni2 Si3 2.3709(2) 13_554 ?
Ni2 Si3 2.3710(3) 13_544 ?
Ni2 Ni2 2.5048(7) 10_445 ?
Ni2 Ni2 2.5048(7) 10 ?
Ni2 Ni2 2.5049(7) 10_455 ?
Ni2 La1 3.0957(7) 7 ?
Ni2 La1 3.0957(7) 7_445 ?
Ni2 La1 3.0958(7) 7_455 ?
Si3 Ni2 2.3709(3) 16_445 ?
Si3 Ni2 2.3709(2) 7 ?
Si3 Ni2 2.3709(3) 16 ?
Si3 Ni2 2.3709(3) 7_445 ?
Si3 Ni2 2.3710(2) 16_545 ?
Si3 Ni2 2.3710(2) 7_455 ?
Si3 La1 3.4218(3) 7_445 ?
Si3 La1 3.4218(3) 13 ?
Si3 La1 3.4218(3) 7 ?
Si3 La1 3.4218(3) 13_445 ?
Si3 La1 3.4218(3) 7_455 ?
Si3 La1 3.4218(3) 13_545 ?

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
Ni2 La1 Ni2 180.0 . 4 ?
Ni2 La1 Ni2 48.668(14) . 10 ?
Ni2 La1 Ni2 131.332(14) 4 10 ?
Ni2 La1 Ni2 131.332(14) . 13_444 ?
Ni2 La1 Ni2 48.668(14) 4 13_444 ?
Ni2 La1 Ni2 180.00(3) 10 13_444 ?
Ni2 La1 Ni2 48.668(14) . 10_445 ?
Ni2 La1 Ni2 131.332(14) 4 10_445 ?
Ni2 La1 Ni2 81.13(2) 10 10_445 ?
Ni2 La1 Ni2 98.87(2) 13_444 10_445 ?
Ni2 La1 Ni2 131.332(14) . 13_554 ?
Ni2 La1 Ni2 48.668(14) 4 13_554 ?
Ni2 La1 Ni2 98.87(2) 10 13_554 ?
Ni2 La1 Ni2 81.13(2) 13_444 13_554 ?
Ni2 La1 Ni2 180.00(3) 10_445 13_554 ?
Ni2 La1 Ni2 48.669(14) . 10_455 ?
Ni2 La1 Ni2 131.331(14) 4 10_455 ?
Ni2 La1 Ni2 81.13(2) 10 10_455 ?
Ni2 La1 Ni2 98.87(2) 13_444 10_455 ?
Ni2 La1 Ni2 81.13(2) 10_445 10_455 ?
Ni2 La1 Ni2 98.87(2) 13_554 10_455 ?
Ni2 La1 Ni2 131.331(14) . 13_544 ?
Ni2 La1 Ni2 48.669(14) 4 13_544 ?
Ni2 La1 Ni2 98.87(2) 10 13_544 ?
Ni2 La1 Ni2 81.13(2) 13_444 13_544 ?
Ni2 La1 Ni2 98.87(2) 10_445 13_544 ?
Ni2 La1 Ni2 81.13(2) 13_554 13_544 ?
Ni2 La1 Ni2 180.00(3) 10_455 13_544 ?
Ni2 La1 Si3 42.793(4) . 13_554 ?
Ni2 La1 Si3 137.207(4) 4 13_554 ?
Ni2 La1 Si3 42.295(7) 10 13_554 ?
Ni2 La1 Si3 137.705(7) 13_444 13_554 ?
Ni2 La1 Si3 91.461(16) 10_445 13_554 ?
Ni2 La1 Si3 88.539(16) 13_554 13_554 ?
Ni2 La1 Si3 42.296(7) 10_455 13_554 ?
Ni2 La1 Si3 137.704(7) 13_544 13_554 ?
Ni2 La1 Si3 137.207(4) . 7_444 ?
Ni2 La1 Si3 42.793(4) 4 7_444 ?
Ni2 La1 Si3 137.705(7) 10 7_444 ?
Ni2 La1 Si3 42.295(7) 13_444 7_444 ?
Ni2 La1 Si3 88.539(16) 10_445 7_444 ?
Ni2 La1 Si3 91.461(16) 13_554 7_444 ?
Ni2 La1 Si3 137.704(7) 10_455 7_444 ?
Ni2 La1 Si3 42.296(7) 13_544 7_444 ?
Si3 La1 Si3 180.0 13_554 7_444 ?
Ni2 La1 Si3 42.793(4) . 13_444 ?
Ni2 La1 Si3 137.207(4) 4 13_444 ?
Ni2 La1 Si3 91.461(16) 10 13_444 ?
Ni2 La1 Si3 88.539(16) 13_444 13_444 ?
Ni2 La1 Si3 42.295(7) 10_445 13_444 ?
Ni2 La1 Si3 137.705(7) 13_554 13_444 ?
Ni2 La1 Si3 42.296(7) 10_455 13_444 ?
Ni2 La1 Si3 137.704(7) 13_544 13_444 ?
Si3 La1 Si3 72.078(7) 13_554 13_444 ?
Si3 La1 Si3 107.922(7) 7_444 13_444 ?
Ni2 La1 Si3 137.207(4) . 7_554 ?
Ni2 La1 Si3 42.793(4) 4 7_554 ?
Ni2 La1 Si3 88.539(16) 10 7_554 ?
Ni2 La1 Si3 91.461(16) 13_444 7_554 ?
Ni2 La1 Si3 137.705(7) 10_445 7_554 ?
Ni2 La1 Si3 42.295(7) 13_554 7_554 ?
Ni2 La1 Si3 137.704(7) 10_455 7_554 ?
Ni2 La1 Si3 42.296(7) 13_544 7_554 ?
Si3 La1 Si3 107.922(7) 13_554 7_554 ?
Si3 La1 Si3 72.078(7) 7_444 7_554 ?
Si3 La1 Si3 180.0 13_444 7_554 ?
Ni2 La1 Si3 42.793(4) . 13_544 ?
Ni2 La1 Si3 137.207(4) 4 13_544 ?
Ni2 La1 Si3 42.296(7) 10 13_544 ?
Ni2 La1 Si3 137.704(7) 13_444 13_544 ?
Ni2 La1 Si3 42.296(7) 10_445 13_544 ?
Ni2 La1 Si3 137.704(7) 13_554 13_544 ?
Ni2 La1 Si3 91.462(16) 10_455 13_544 ?
Ni2 La1 Si3 88.538(16) 13_544 13_544 ?
Si3 La1 Si3 72.078(7) 13_554 13_544 ?
Si3 La1 Si3 107.922(7) 7_444 13_544 ?
Si3 La1 Si3 72.078(7) 13_444 13_544 ?
Si3 La1 Si3 107.922(7) 7_554 13_544 ?
Ni2 La1 Si3 137.207(4) . 7_454 ?
Ni2 La1 Si3 42.793(4) 4 7_454 ?
Ni2 La1 Si3 137.704(7) 10 7_454 ?
Ni2 La1 Si3 42.296(7) 13_444 7_454 ?
Ni2 La1 Si3 137.704(7) 10_445 7_454 ?
Ni2 La1 Si3 42.296(7) 13_554 7_454 ?
Ni2 La1 Si3 88.538(16) 10_455 7_454 ?
Ni2 La1 Si3 91.462(16) 13_544 7_454 ?
Si3 La1 Si3 107.922(7) 13_554 7_454 ?
Si3 La1 Si3 72.078(7) 7_444 7_454 ?
Si3 La1 Si3 107.922(7) 13_444 7_454 ?
Si3 La1 Si3 72.078(7) 7_554 7_454 ?
Si3 La1 Si3 180.0 13_544 7_454 ?
Ni2 La1 La1 90.0 . 1_665 ?
Ni2 La1 La1 90.0 4 1_665 ?
Ni2 La1 La1 49.436(10) 10 1_665 ?
Ni2 La1 La1 130.564(10) 13_444 1_665 ?
Ni2 La1 La1 130.564(10) 10_445 1_665 ?
Ni2 La1 La1 49.436(10) 13_554 1_665 ?
Ni2 La1 La1 90.0 10_455 1_665 ?
Ni2 La1 La1 90.0 13_544 1_665 ?
Si3 La1 La1 53.961(4) 13_554 1_665 ?
Si3 La1 La1 126.039(4) 7_444 1_665 ?
Si3 La1 La1 126.039(3) 13_444 1_665 ?
Si3 La1 La1 53.961(3) 7_554 1_665 ?
Si3 La1 La1 90.0 13_544 1_665 ?
Si3 La1 La1 90.0 7_454 1_665 ?
Ni2 La1 La1 90.0 . 1_445 ?
Ni2 La1 La1 90.0 4 1_445 ?
Ni2 La1 La1 130.564(10) 10 1_445 ?
Ni2 La1 La1 49.436(10) 13_444 1_445 ?
Ni2 La1 La1 49.436(10) 10_445 1_445 ?
Ni2 La1 La1 130.564(10) 13_554 1_445 ?
Ni2 La1 La1 90.0 10_455 1_445 ?
Ni2 La1 La1 90.0 13_544 1_445 ?
Si3 La1 La1 126.039(4) 13_554 1_445 ?
Si3 La1 La1 53.961(4) 7_444 1_445 ?
Si3 La1 La1 53.961(3) 13_444 1_445 ?
Si3 La1 La1 126.039(3) 7_554 1_445 ?
Si3 La1 La1 90.0 13_544 1_445 ?
Si3 La1 La1 90.0 7_454 1_445 ?
La1 La1 La1 180.0 1_665 1_445 ?
Ni2 La1 La1 90.0 . 1_455 ?
Ni2 La1 La1 90.0 4 1_455 ?
Ni2 La1 La1 130.564(10) 10 1_455 ?
Ni2 La1 La1 49.436(10) 13_444 1_455 ?
Ni2 La1 La1 90.0 10_445 1_455 ?
Ni2 La1 La1 90.0 13_554 1_455 ?
Ni2 La1 La1 49.436(10) 10_455 1_455 ?
Ni2 La1 La1 130.564(10) 13_544 1_455 ?
Si3 La1 La1 90.0 13_554 1_455 ?
Si3 La1 La1 90.0 7_444 1_455 ?
Si3 La1 La1 53.961(3) 13_444 1_455 ?
Si3 La1 La1 126.039(3) 7_554 1_455 ?
Si3 La1 La1 126.039(3) 13_544 1_455 ?
Si3 La1 La1 53.961(4) 7_454 1_455 ?
La1 La1 La1 120.0 1_665 1_455 ?
La1 La1 La1 60.0 1_445 1_455 ?
Ni2 La1 La1 90.0 . 1_655 ?
Ni2 La1 La1 90.0 4 1_655 ?
Ni2 La1 La1 49.436(10) 10 1_655 ?
Ni2 La1 La1 130.564(10) 13_444 1_655 ?
Ni2 La1 La1 90.0 10_445 1_655 ?
Ni2 La1 La1 90.0 13_554 1_655 ?
Ni2 La1 La1 130.564(10) 10_455 1_655 ?
Ni2 La1 La1 49.436(10) 13_544 1_655 ?
Si3 La1 La1 90.0 13_554 1_655 ?
Si3 La1 La1 90.0 7_444 1_655 ?
Si3 La1 La1 126.039(3) 13_444 1_655 ?
Si3 La1 La1 53.961(3) 7_554 1_655 ?
Si3 La1 La1 53.961(4) 13_544 1_655 ?
Si3 La1 La1 126.039(3) 7_454 1_655 ?
La1 La1 La1 60.0 1_665 1_655 ?
La1 La1 La1 120.0 1_445 1_655 ?
La1 La1 La1 180.0 1_455 1_655 ?
Ni2 La1 La1 90.0 . 1_545 ?
Ni2 La1 La1 90.0 4 1_545 ?
Ni2 La1 La1 90.0 10 1_545 ?
Ni2 La1 La1 90.0 13_444 1_545 ?
Ni2 La1 La1 49.436(10) 10_445 1_545 ?
Ni2 La1 La1 130.564(10) 13_554 1_545 ?
Ni2 La1 La1 130.564(10) 10_455 1_545 ?
Ni2 La1 La1 49.436(10) 13_544 1_545 ?
Si3 La1 La1 126.039(3) 13_554 1_545 ?
Si3 La1 La1 53.961(3) 7_444 1_545 ?
Si3 La1 La1 90.0 13_444 1_545 ?
Si3 La1 La1 90.0 7_554 1_545 ?
Si3 La1 La1 53.961(4) 13_544 1_545 ?
Si3 La1 La1 126.039(4) 7_454 1_545 ?
La1 La1 La1 120.0 1_665 1_545 ?
La1 La1 La1 60.0 1_445 1_545 ?
La1 La1 La1 120.0 1_455 1_545 ?
La1 La1 La1 60.0 1_655 1_545 ?
Ni2 La1 La1 90.0 . 1_565 ?
Ni2 La1 La1 90.0 4 1_565 ?
Ni2 La1 La1 90.0 10 1_565 ?
Ni2 La1 La1 90.0 13_444 1_565 ?
Ni2 La1 La1 130.564(10) 10_445 1_565 ?
Ni2 La1 La1 49.436(10) 13_554 1_565 ?
Ni2 La1 La1 49.436(10) 10_455 1_565 ?
Ni2 La1 La1 130.564(10) 13_544 1_565 ?
Si3 La1 La1 53.961(3) 13_554 1_565 ?
Si3 La1 La1 126.039(3) 7_444 1_565 ?
Si3 La1 La1 90.0 13_444 1_565 ?
Si3 La1 La1 90.0 7_554 1_565 ?
Si3 La1 La1 126.039(4) 13_544 1_565 ?
Si3 La1 La1 53.961(4) 7_454 1_565 ?
La1 La1 La1 60.0 1_665 1_565 ?
La1 La1 La1 120.0 1_445 1_565 ?
La1 La1 La1 60.0 1_455 1_565 ?
La1 La1 La1 120.0 1_655 1_565 ?
La1 La1 La1 180.0 1_545 1_565 ?
Si3 Ni2 Si3 116.227(14) 13_444 13_554 ?
Si3 Ni2 Si3 116.226(14) 13_444 13_544 ?
Si3 Ni2 Si3 116.226(14) 13_554 13_544 ?
Si3 Ni2 Ni2 58.112(7) 13_444 10_445 ?
Si3 Ni2 Ni2 146.78(6) 13_554 10_445 ?
Si3 Ni2 Ni2 58.113(7) 13_544 10_445 ?
Si3 Ni2 Ni2 146.78(6) 13_444 10 ?
Si3 Ni2 Ni2 58.112(7) 13_554 10 ?
Si3 Ni2 Ni2 58.113(7) 13_544 10 ?
Ni2 Ni2 Ni2 106.97(4) 10_445 10 ?
Si3 Ni2 Ni2 58.113(7) 13_444 10_455 ?
Si3 Ni2 Ni2 58.113(7) 13_554 10_455 ?
Si3 Ni2 Ni2 146.78(6) 13_544 10_455 ?
Ni2 Ni2 Ni2 106.97(4) 10_445 10_455 ?
Ni2 Ni2 Ni2 106.97(4) 10 10_455 ?
Si3 Ni2 La1 78.65(2) 13_444 . ?
Si3 Ni2 La1 78.65(2) 13_554 . ?
Si3 Ni2 La1 78.65(2) 13_544 . ?
Ni2 Ni2 La1 68.13(4) 10_445 . ?
Ni2 Ni2 La1 68.13(4) 10 . ?
Ni2 Ni2 La1 68.13(4) 10_455 . ?
Si3 Ni2 La1 150.02(3) 13_444 7 ?
Si3 Ni2 La1 76.223(11) 13_554 7 ?
Si3 Ni2 La1 76.223(11) 13_544 7 ?
Ni2 Ni2 La1 126.47(2) 10_445 7 ?
Ni2 Ni2 La1 63.20(3) 10 7 ?
Ni2 Ni2 La1 126.47(2) 10_455 7 ?
La1 Ni2 La1 131.332(14) . 7 ?
Si3 Ni2 La1 76.223(11) 13_444 7_445 ?
Si3 Ni2 La1 150.02(3) 13_554 7_445 ?
Si3 Ni2 La1 76.223(11) 13_544 7_445 ?
Ni2 Ni2 La1 63.20(3) 10_445 7_445 ?
Ni2 Ni2 La1 126.47(2) 10 7_445 ?
Ni2 Ni2 La1 126.47(2) 10_455 7_445 ?
La1 Ni2 La1 131.332(14) . 7_445 ?
La1 Ni2 La1 81.13(2) 7 7_445 ?
Si3 Ni2 La1 76.223(11) 13_444 7_455 ?
Si3 Ni2 La1 76.223(11) 13_554 7_455 ?
Si3 Ni2 La1 150.02(3) 13_544 7_455 ?
Ni2 Ni2 La1 126.47(2) 10_445 7_455 ?
Ni2 Ni2 La1 126.47(2) 10 7_455 ?
Ni2 Ni2 La1 63.20(3) 10_455 7_455 ?
La1 Ni2 La1 131.332(14) . 7_455 ?
La1 Ni2 La1 81.13(2) 7 7_455 ?
La1 Ni2 La1 81.13(2) 7_445 7_455 ?
Ni2 Si3 Ni2 180.0 16_445 7 ?
Ni2 Si3 Ni2 116.226(14) 16_445 16 ?
Ni2 Si3 Ni2 63.774(14) 7 16 ?
Ni2 Si3 Ni2 63.774(14) 16_445 7_445 ?
Ni2 Si3 Ni2 116.226(14) 7 7_445 ?
Ni2 Si3 Ni2 180.0 16 7_445 ?
Ni2 Si3 Ni2 116.225(14) 16_445 16_545 ?
Ni2 Si3 Ni2 63.775(14) 7 16_545 ?
Ni2 Si3 Ni2 116.225(14) 16 16_545 ?
Ni2 Si3 Ni2 63.775(14) 7_445 16_545 ?
Ni2 Si3 Ni2 63.775(14) 16_445 7_455 ?
Ni2 Si3 Ni2 116.225(14) 7 7_455 ?
Ni2 Si3 Ni2 63.775(14) 16 7_455 ?
Ni2 Si3 Ni2 116.225(14) 7_445 7_455 ?
Ni2 Si3 Ni2 179.98(1) 16_545 7_455 ?
Ni2 Si3 La1 61.481(16) 16_445 7_445 ?
Ni2 Si3 La1 118.519(16) 7 7_445 ?
Ni2 Si3 La1 121.44(2) 16 7_445 ?
Ni2 Si3 La1 58.56(2) 7_445 7_445 ?
Ni2 Si3 La1 61.482(16) 16_545 7_445 ?
Ni2 Si3 La1 118.518(16) 7_455 7_445 ?
Ni2 Si3 La1 118.519(16) 16_445 13 ?
Ni2 Si3 La1 61.481(16) 7 13 ?
Ni2 Si3 La1 58.56(2) 16 13 ?
Ni2 Si3 La1 121.44(2) 7_445 13 ?
Ni2 Si3 La1 118.518(16) 16_545 13 ?
Ni2 Si3 La1 61.482(16) 7_455 13 ?
La1 Si3 La1 180.0 7_445 13 ?
Ni2 Si3 La1 121.44(2) 16_445 7 ?
Ni2 Si3 La1 58.56(2) 7 7 ?
Ni2 Si3 La1 61.481(16) 16 7 ?
Ni2 Si3 La1 118.519(16) 7_445 7 ?
Ni2 Si3 La1 61.482(16) 16_545 7 ?
Ni2 Si3 La1 118.518(16) 7_455 7 ?
La1 Si3 La1 72.078(7) 7_445 7 ?
La1 Si3 La1 107.922(7) 13 7 ?
Ni2 Si3 La1 58.56(2) 16_445 13_445 ?
Ni2 Si3 La1 121.44(2) 7 13_445 ?
Ni2 Si3 La1 118.519(16) 16 13_445 ?
Ni2 Si3 La1 61.481(16) 7_445 13_445 ?
Ni2 Si3 La1 118.518(16) 16_545 13_445 ?
Ni2 Si3 La1 61.482(16) 7_455 13_445 ?
La1 Si3 La1 107.922(7) 7_445 13_445 ?
La1 Si3 La1 72.078(7) 13 13_445 ?
La1 Si3 La1 180.0 7 13_445 ?
Ni2 Si3 La1 61.481(16) 16_445 7_455 ?
Ni2 Si3 La1 118.519(16) 7 7_455 ?
Ni2 Si3 La1 61.481(16) 16 7_455 ?
Ni2 Si3 La1 118.519(16) 7_445 7_455 ?
Ni2 Si3 La1 121.44(2) 16_545 7_455 ?
Ni2 Si3 La1 58.56(2) 7_455 7_455 ?
La1 Si3 La1 72.078(7) 7_445 7_455 ?
La1 Si3 La1 107.922(7) 13 7_455 ?
La1 Si3 La1 72.078(7) 7 7_455 ?
La1 Si3 La1 107.922(7) 13_445 7_455 ?
Ni2 Si3 La1 118.519(16) 16_445 13_545 ?
Ni2 Si3 La1 61.481(16) 7 13_545 ?
Ni2 Si3 La1 118.519(16) 16 13_545 ?
Ni2 Si3 La1 61.481(16) 7_445 13_545 ?
Ni2 Si3 La1 58.56(2) 16_545 13_545 ?
Ni2 Si3 La1 121.44(2) 7_455 13_545 ?
La1 Si3 La1 107.922(7) 7_445 13_545 ?
La1 Si3 La1 72.078(7) 13 13_545 ?
La1 Si3 La1 107.922(7) 7 13_545 ?
La1 Si3 La1 72.078(7) 13_445 13_545 ?
La1 Si3 La1 180.0 7_455 13_545 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        31.93
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.168
####################################################################### 
# 
# 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_La2Ni3Si2
_database_code_depnum_ccdc_archive 'CCDC 2149843'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La2 Ni3 Si2'
_chemical_formula_weight         510.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   6.8789(7)
_cell_length_b                   6.2167(3)
_cell_length_c                   12.2140(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.920(10)
_cell_angle_gamma                90.00
_cell_volume                     522.25(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1626
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      29.93

_exptl_crystal_description       'irregular fragment'
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    6.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    26.907
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.19
_exptl_absorpt_correction_T_max  0.28
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1626
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         29.93
_reflns_number_total             1512
_reflns_number_gt                1080
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0218P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0078(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1512
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.50134(7) 0.34366(8) 0.35739(4) 0.00996(13) Uani 1 1 d . . .
La2 La 0.82628(7) 0.36310(8) 0.08570(4) 0.01147(13) Uani 1 1 d . . .
Ni1 Ni 0.15673(16) 0.09898(18) 0.01929(9) 0.0106(2) Uani 1 1 d . . .
Ni2 Ni 0.15981(17) 0.15568(18) 0.22079(9) 0.0103(2) Uani 1 1 d . . .
Ni3 Ni 0.16209(17) 0.55224(17) 0.19998(9) 0.0114(2) Uani 1 1 d . . .
Si1 Si 0.0041(3) 0.3633(4) 0.35171(18) 0.0105(4) Uani 1 1 d . . .
Si2 Si 0.3752(3) 0.3350(4) 0.10278(18) 0.0103(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 Ni3 3.0307(13) 2_645 ?
La1 Ni2 3.0891(12) . ?
La1 Ni1 3.1317(13) 4_566 ?
La1 Ni2 3.1904(13) 2_655 ?
La1 Ni1 3.1948(12) 2_655 ?
La1 Si2 3.206(3) 2_655 ?
La1 Si2 3.216(2) . ?
La1 Ni3 3.2680(12) . ?
La1 Si2 3.308(2) 2_645 ?
La1 Si2 3.325(2) 4_566 ?
La1 Si1 3.422(2) . ?
La1 Si1 3.463(2) 1_655 ?
La2 Ni3 2.9264(12) 1_655 ?
La2 Ni1 2.9292(13) 1_655 ?
La2 Ni2 2.9827(12) 2_655 ?
La2 Ni2 3.0867(12) 1_655 ?
La2 Si2 3.118(2) . ?
La2 Ni1 3.1488(12) 3_655 ?
La2 Ni3 3.2539(12) 2_645 ?
La2 Si2 3.262(2) 3_665 ?
La2 Si1 3.402(2) 2_645 ?
La2 Si1 3.404(2) 2_655 ?
La2 Si1 3.429(2) 4_665 ?
La2 Si1 3.453(2) 1_655 ?
Ni1 Si1 2.297(2) 4_565 ?
Ni1 Si2 2.324(2) . ?
Ni1 Si1 2.431(3) 2_545 ?
Ni1 Ni2 2.4861(15) . ?
Ni1 Ni1 2.521(2) 3 ?
Ni1 La2 2.9292(13) 1_455 ?
Ni1 La1 3.1317(13) 4_565 ?
Ni1 La2 3.1487(12) 3_655 ?
Ni1 La1 3.1948(12) 2_645 ?
Ni1 La2 3.5840(12) 3_665 ?
Ni2 Si1 2.308(2) 2_545 ?
Ni2 Si1 2.329(3) . ?
Ni2 Si2 2.363(3) . ?
Ni2 Ni3 2.4784(15) . ?
Ni2 Ni3 2.5144(16) 2_545 ?
Ni2 La2 2.9827(12) 2_645 ?
Ni2 La2 3.0867(12) 1_455 ?
Ni2 La1 3.1904(13) 2_645 ?
Ni3 Si1 2.329(2) 2 ?
Ni3 Si2 2.332(3) . ?
Ni3 Si1 2.462(3) . ?
Ni3 Ni2 2.5144(16) 2 ?
Ni3 La2 2.9264(12) 1_455 ?
Ni3 La1 3.0307(13) 2_655 ?
Ni3 La2 3.2539(12) 2_655 ?
Ni3 La2 3.5308(13) 3_665 ?
Si1 Ni1 2.297(2) 4_566 ?
Si1 Ni2 2.308(2) 2 ?
Si1 Ni3 2.329(2) 2_545 ?
Si1 Ni1 2.431(3) 2 ?
Si1 La2 3.402(2) 2_655 ?
Si1 La2 3.404(2) 2_645 ?
Si1 La2 3.429(2) 4_466 ?
Si1 La2 3.453(2) 1_455 ?
Si1 La1 3.463(2) 1_455 ?
Si2 La1 3.206(2) 2_645 ?
Si2 La2 3.262(2) 3_665 ?
Si2 La1 3.308(2) 2_655 ?
Si2 La1 3.325(2) 4_565 ?

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
Ni3 La1 Ni2 103.07(3) 2_645 . ?
Ni3 La1 Ni1 143.40(4) 2_645 4_566 ?
Ni2 La1 Ni1 78.89(3) . 4_566 ?
Ni3 La1 Ni2 74.32(3) 2_645 2_655 ?
Ni2 La1 Ni2 128.41(2) . 2_655 ?
Ni1 La1 Ni2 133.14(4) 4_566 2_655 ?
Ni3 La1 Ni1 81.18(3) 2_645 2_655 ?
Ni2 La1 Ni1 172.04(3) . 2_655 ?
Ni1 La1 Ni1 101.81(3) 4_566 2_655 ?
Ni2 La1 Ni1 45.83(3) 2_655 2_655 ?
Ni3 La1 Si2 113.78(5) 2_645 2_655 ?
Ni2 La1 Si2 129.78(5) . 2_655 ?
Ni1 La1 Si2 89.83(5) 4_566 2_655 ?
Ni2 La1 Si2 43.36(5) 2_655 2_655 ?
Ni1 La1 Si2 42.59(4) 2_655 2_655 ?
Ni3 La1 Si2 87.81(5) 2_645 . ?
Ni2 La1 Si2 43.97(5) . . ?
Ni1 La1 Si2 114.66(5) 4_566 . ?
Ni2 La1 Si2 84.71(5) 2_655 . ?
Ni1 La1 Si2 130.50(5) 2_655 . ?
Si2 La1 Si2 103.26(6) 2_655 . ?
Ni3 La1 Ni3 129.95(2) 2_645 . ?
Ni2 La1 Ni3 45.79(3) . . ?
Ni1 La1 Ni3 77.62(3) 4_566 . ?
Ni2 La1 Ni3 95.79(3) 2_655 . ?
Ni1 La1 Ni3 126.42(3) 2_655 . ?
Si2 La1 Ni3 84.04(5) 2_655 . ?
Si2 La1 Ni3 42.15(5) . . ?
Ni3 La1 Si2 42.89(5) 2_645 2_645 ?
Ni2 La1 Si2 84.78(5) . 2_645 ?
Ni1 La1 Si2 102.19(5) 4_566 2_645 ?
Ni2 La1 Si2 115.98(5) 2_655 2_645 ?
Ni1 La1 Si2 102.72(4) 2_655 2_645 ?
Si2 La1 Si2 145.26(7) 2_655 2_645 ?
Si2 La1 Si2 101.01(7) . 2_645 ?
Ni3 La1 Si2 130.17(5) . 2_645 ?
Ni3 La1 Si2 102.71(5) 2_645 4_566 ?
Ni2 La1 Si2 98.81(5) . 4_566 ?
Ni1 La1 Si2 42.07(5) 4_566 4_566 ?
Ni2 La1 Si2 132.49(5) 2_655 4_566 ?
Ni1 La1 Si2 86.66(5) 2_655 4_566 ?
Si2 La1 Si2 104.71(5) 2_655 4_566 ?
Si2 La1 Si2 142.74(6) . 4_566 ?
Ni3 La1 Si2 117.95(5) . 4_566 ?
Si2 La1 Si2 67.55(7) 2_645 4_566 ?
Ni3 La1 Si1 141.59(5) 2_645 . ?
Ni2 La1 Si1 41.52(4) . . ?
Ni1 La1 Si1 40.74(4) 4_566 . ?
Ni2 La1 Si1 134.99(5) 2_655 . ?
Ni1 La1 Si1 136.04(5) 2_655 . ?
Si2 La1 Si1 103.38(6) 2_655 . ?
Si2 La1 Si1 74.15(6) . . ?
Ni3 La1 Si1 43.10(4) . . ?
Si2 La1 Si1 106.93(6) 2_645 . ?
Si2 La1 Si1 75.81(5) 4_566 . ?
Ni3 La1 Si1 41.36(4) 2_645 1_655 ?
Ni2 La1 Si1 138.92(5) . 1_655 ?
Ni1 La1 Si1 140.81(4) 4_566 1_655 ?
Ni2 La1 Si1 40.34(4) 2_655 1_655 ?
Ni1 La1 Si1 42.60(4) 2_655 1_655 ?
Si2 La1 Si1 72.97(6) 2_655 1_655 ?
Si2 La1 Si1 103.61(6) . 1_655 ?
Ni3 La1 Si1 132.71(4) . 1_655 ?
Si2 La1 Si1 77.43(6) 2_645 1_655 ?
Si2 La1 Si1 107.76(6) 4_566 1_655 ?
Si1 La1 Si1 175.33(8) . 1_655 ?
Ni3 La2 Ni1 75.35(3) 1_655 1_655 ?
Ni3 La2 Ni2 50.36(3) 1_655 2_655 ?
Ni1 La2 Ni2 123.10(4) 1_655 2_655 ?
Ni3 La2 Ni2 48.59(3) 1_655 1_655 ?
Ni1 La2 Ni2 48.73(3) 1_655 1_655 ?
Ni2 La2 Ni2 79.46(2) 2_655 1_655 ?
Ni3 La2 Si2 140.29(5) 1_655 . ?
Ni1 La2 Si2 139.88(5) 1_655 . ?
Ni2 La2 Si2 90.02(5) 2_655 . ?
Ni2 La2 Si2 132.28(5) 1_655 . ?
Ni3 La2 Ni1 121.78(3) 1_655 3_655 ?
Ni1 La2 Ni1 48.84(4) 1_655 3_655 ?
Ni2 La2 Ni1 151.41(3) 2_655 3_655 ?
Ni2 La2 Ni1 78.72(3) 1_655 3_655 ?
Si2 La2 Ni1 91.13(5) . 3_655 ?
Ni3 La2 Ni3 81.13(3) 1_655 2_645 ?
Ni1 La2 Ni3 83.15(3) 1_655 2_645 ?
Ni2 La2 Ni3 74.01(3) 2_655 2_645 ?
Ni2 La2 Ni3 46.63(3) 1_655 2_645 ?
Si2 La2 Ni3 85.67(5) . 2_645 ?
Ni1 La2 Ni3 77.60(3) 3_655 2_645 ?
Ni3 La2 Si2 115.38(5) 1_655 3_665 ?
Ni1 La2 Si2 116.74(5) 1_655 3_665 ?
Ni2 La2 Si2 102.49(5) 2_655 3_665 ?
Ni2 La2 Si2 157.13(5) 1_655 3_665 ?
Si2 La2 Si2 70.57(7) . 3_665 ?
Ni1 La2 Si2 104.81(5) 3_655 3_665 ?
Ni3 La2 Si2 156.09(5) 2_645 3_665 ?
Ni3 La2 Si1 89.69(4) 1_655 2_645 ?
Ni1 La2 Si1 44.39(5) 1_655 2_645 ?
Ni2 La2 Si1 111.86(4) 2_655 2_645 ?
Ni2 La2 Si1 41.32(4) 1_655 2_645 ?
Si2 La2 Si1 105.78(6) . 2_645 ?
Ni1 La2 Si1 40.83(4) 3_655 2_645 ?
Ni3 La2 Si1 43.34(4) 2_645 2_645 ?
Si2 La2 Si1 145.53(6) 3_665 2_645 ?
Ni3 La2 Si1 42.33(4) 1_655 2_655 ?
Ni1 La2 Si1 108.04(5) 1_655 2_655 ?
Ni2 La2 Si1 42.13(4) 2_655 2_655 ?
Ni2 La2 Si1 90.71(4) 1_655 2_655 ?
Si2 La2 Si1 111.96(6) . 2_655 ?
Ni1 La2 Si1 155.52(5) 3_655 2_655 ?
Ni3 La2 Si1 110.97(4) 2_645 2_655 ?
Si2 La2 Si1 76.89(6) 3_665 2_655 ?
Si1 La2 Si1 131.98(7) 2_645 2_655 ?
Ni3 La2 Si1 105.84(5) 1_655 4_665 ?
Ni1 La2 Si1 41.43(4) 1_655 4_665 ?
Ni2 La2 Si1 154.61(5) 2_655 4_665 ?
Ni2 La2 Si1 90.11(4) 1_655 4_665 ?
Si2 La2 Si1 113.68(6) . 4_665 ?
Ni1 La2 Si1 43.12(4) 3_655 4_665 ?
Ni3 La2 Si1 114.98(4) 2_645 4_665 ?
Si2 La2 Si1 78.53(5) 3_665 4_665 ?
Si1 La2 Si1 71.74(6) 2_645 4_665 ?
Si1 La2 Si1 115.89(4) 2_655 4_665 ?
Ni3 La2 Si1 44.44(5) 1_655 1_655 ?
Ni1 La2 Si1 89.77(5) 1_655 1_655 ?
Ni2 La2 Si1 41.23(4) 2_655 1_655 ?
Ni2 La2 Si1 41.25(4) 1_655 1_655 ?
Si2 La2 Si1 105.96(6) . 1_655 ?
Ni1 La2 Si1 111.63(4) 3_655 1_655 ?
Ni3 La2 Si1 40.49(4) 2_645 1_655 ?
Si2 La2 Si1 143.51(6) 3_665 1_655 ?
Si1 La2 Si1 70.96(4) 2_645 1_655 ?
Si1 La2 Si1 70.94(5) 2_655 1_655 ?
Si1 La2 Si1 131.19(6) 4_665 1_655 ?
Si1 Ni1 Si2 127.54(10) 4_565 . ?
Si1 Ni1 Si1 115.64(7) 4_565 2_545 ?
Si2 Ni1 Si1 113.20(9) . 2_545 ?
Si1 Ni1 Ni2 149.78(9) 4_565 . ?
Si2 Ni1 Ni2 58.73(7) . . ?
Si1 Ni1 Ni2 55.98(6) 2_545 . ?
Si1 Ni1 Ni1 60.40(7) 4_565 3 ?
Si2 Ni1 Ni1 159.29(10) . 3 ?
Si1 Ni1 Ni1 55.25(7) 2_545 3 ?
Ni2 Ni1 Ni1 104.36(7) . 3 ?
Si1 Ni1 La2 81.02(7) 4_565 1_455 ?
Si2 Ni1 La2 91.36(7) . 1_455 ?
Si1 Ni1 La2 78.17(6) 2_545 1_455 ?
Ni2 Ni1 La2 68.94(4) . 1_455 ?
Ni1 Ni1 La2 70.13(5) 3 1_455 ?
Si1 Ni1 La1 76.43(7) 4_565 4_565 ?
Si2 Ni1 La1 73.41(7) . 4_565 ?
Si1 Ni1 La1 146.61(7) 2_545 4_565 ?
Ni2 Ni1 La1 127.91(5) . 4_565 ?
Ni1 Ni1 La1 126.26(6) 3 4_565 ?
La2 Ni1 La1 135.21(4) 1_455 4_565 ?
Si1 Ni1 La2 75.51(6) 4_565 3_655 ?
Si2 Ni1 La2 136.61(7) . 3_655 ?
Si1 Ni1 La2 74.59(6) 2_545 3_655 ?
Ni2 Ni1 La2 122.19(5) . 3_655 ?
Ni1 Ni1 La2 61.03(5) 3 3_655 ?
La2 Ni1 La2 131.16(4) 1_455 3_655 ?
La1 Ni1 La2 79.24(3) 4_565 3_655 ?
Si1 Ni1 La1 142.49(8) 4_565 2_645 ?
Si2 Ni1 La1 68.96(7) . 2_645 ?
Si1 Ni1 La1 74.59(6) 2_545 2_645 ?
Ni2 Ni1 La1 66.99(4) . 2_645 ?
Ni1 Ni1 La1 117.82(6) 3 2_645 ?
La2 Ni1 La1 135.78(4) 1_455 2_645 ?
La1 Ni1 La1 78.19(3) 4_565 2_645 ?
La2 Ni1 La1 72.96(3) 3_655 2_645 ?
Si1 Ni1 La2 66.61(6) 4_565 3_665 ?
Si2 Ni1 La2 62.82(6) . 3_665 ?
Si1 Ni1 La2 144.29(7) 2_545 3_665 ?
Ni2 Ni1 La2 102.83(5) . 3_665 ?
Ni1 Ni1 La2 114.92(6) 3 3_665 ?
La2 Ni1 La2 66.79(3) 1_455 3_665 ?
La1 Ni1 La2 68.81(3) 4_565 3_665 ?
La2 Ni1 La2 134.74(4) 3_655 3_665 ?
La1 Ni1 La2 127.17(3) 2_645 3_665 ?
Si1 Ni2 Si1 118.20(6) 2_545 . ?
Si1 Ni2 Si2 116.41(9) 2_545 . ?
Si1 Ni2 Si2 117.19(9) . . ?
Si1 Ni2 Ni3 138.40(8) 2_545 . ?
Si1 Ni2 Ni3 61.51(7) . . ?
Si2 Ni2 Ni3 57.52(7) . . ?
Si1 Ni2 Ni1 60.80(7) 2_545 . ?
Si1 Ni2 Ni1 139.60(8) . . ?
Si2 Ni2 Ni1 57.21(6) . . ?
Ni3 Ni2 Ni1 92.26(5) . . ?
Si1 Ni2 Ni3 61.21(7) 2_545 2_545 ?
Si1 Ni2 Ni3 57.32(7) . 2_545 ?
Si2 Ni2 Ni3 156.93(8) . 2_545 ?
Ni3 Ni2 Ni3 107.52(5) . 2_545 ?
Ni1 Ni2 Ni3 110.56(5) . 2_545 ?
Si1 Ni2 La2 80.39(6) 2_545 2_645 ?
Si1 Ni2 La2 78.65(6) . 2_645 ?
Si2 Ni2 La2 139.34(7) . 2_645 ?
Ni3 Ni2 La2 133.45(5) . 2_645 ?
Ni1 Ni2 La2 134.24(5) . 2_645 ?
Ni3 Ni2 La2 63.66(4) 2_545 2_645 ?
Si1 Ni2 La2 76.67(6) 2_545 1_455 ?
Si1 Ni2 La2 77.85(6) . 1_455 ?
Si2 Ni2 La2 86.83(6) . 1_455 ?
Ni3 Ni2 La2 62.32(4) . 1_455 ?
Ni1 Ni2 La2 62.33(4) . 1_455 ?
Ni3 Ni2 La2 70.18(4) 2_545 1_455 ?
La2 Ni2 La2 133.83(4) 2_645 1_455 ?
Si1 Ni2 La1 150.20(7) 2_545 . ?
Si1 Ni2 La1 76.92(6) . . ?
Si2 Ni2 La1 70.86(6) . . ?
Ni3 Ni2 La1 70.92(4) . . ?
Ni1 Ni2 La1 125.63(5) . . ?
Ni3 Ni2 La1 123.76(5) 2_545 . ?
La2 Ni2 La1 77.78(3) 2_645 . ?
La2 Ni2 La1 133.08(4) 1_455 . ?
Si1 Ni2 La1 76.19(7) 2_545 2_645 ?
Si1 Ni2 La1 152.70(7) . 2_645 ?
Si2 Ni2 La1 68.66(7) . 2_645 ?
Ni3 Ni2 La1 124.62(5) . 2_645 ?
Ni1 Ni2 La1 67.18(4) . 2_645 ?
Ni3 Ni2 La1 127.72(5) 2_545 2_645 ?
La2 Ni2 La1 81.50(3) 2_645 2_645 ?
La2 Ni2 La1 129.37(4) 1_455 2_645 ?
La1 Ni2 La1 80.72(3) . 2_645 ?
Si1 Ni3 Si2 130.76(9) 2 . ?
Si1 Ni3 Si1 112.31(7) 2 . ?
Si2 Ni3 Si1 113.31(9) . . ?
Si1 Ni3 Ni2 148.21(8) 2 . ?
Si2 Ni3 Ni2 58.76(7) . . ?
Si1 Ni3 Ni2 56.26(6) . . ?
Si1 Ni3 Ni2 57.33(7) 2 2 ?
Si2 Ni3 Ni2 155.34(8) . 2 ?
Si1 Ni3 Ni2 55.26(6) . 2 ?
Ni2 Ni3 Ni2 102.00(5) . 2 ?
Si1 Ni3 La2 79.86(6) 2 1_455 ?
Si2 Ni3 La2 91.28(6) . 1_455 ?
Si1 Ni3 La2 79.21(6) . 1_455 ?
Ni2 Ni3 La2 69.09(4) . 1_455 ?
Ni2 Ni3 La2 65.98(4) 2 1_455 ?
Si1 Ni3 La1 79.31(7) 2 2_655 ?
Si2 Ni3 La1 74.91(7) . 2_655 ?
Si1 Ni3 La1 143.84(7) . 2_655 ?
Ni2 Ni3 La1 128.64(6) . 2_655 ?
Ni2 Ni3 La1 128.08(5) 2 2_655 ?
La2 Ni3 La1 136.89(4) 1_455 2_655 ?
Si1 Ni3 La2 74.37(6) 2 2_655 ?
Si2 Ni3 La2 138.25(7) . 2_655 ?
Si1 Ni3 La2 71.53(6) . 2_655 ?
Ni2 Ni3 La2 120.55(5) . 2_655 ?
Ni2 Ni3 La2 63.18(4) 2 2_655 ?
La2 Ni3 La2 129.15(4) 1_455 2_655 ?
La1 Ni3 La2 79.74(3) 2_655 2_655 ?
Si1 Ni3 La1 146.30(7) 2 . ?
Si2 Ni3 La1 67.73(6) . . ?
Si1 Ni3 La1 71.79(6) . . ?
Ni2 Ni3 La1 63.30(4) . . ?
Ni2 Ni3 La1 120.00(5) 2 . ?
La2 Ni3 La1 132.22(4) 1_455 . ?
La1 Ni3 La1 80.34(3) 2_655 . ?
La2 Ni3 La1 75.77(3) 2_655 . ?
Si1 Ni3 La2 68.11(6) 2 3_665 ?
Si2 Ni3 La2 63.82(6) . 3_665 ?
Si1 Ni3 La2 146.34(7) . 3_665 ?
Ni2 Ni3 La2 104.47(4) . 3_665 ?
Ni2 Ni3 La2 112.10(4) 2 3_665 ?
La2 Ni3 La2 67.59(3) 1_455 3_665 ?
La1 Ni3 La2 69.69(3) 2_655 3_665 ?
La2 Ni3 La2 134.90(3) 2_655 3_665 ?
La1 Ni3 La2 127.82(4) . 3_665 ?
Ni1 Si1 Ni2 118.35(10) 4_566 2 ?
Ni1 Si1 Ni3 122.80(11) 4_566 2_545 ?
Ni2 Si1 Ni3 108.37(10) 2 2_545 ?
Ni1 Si1 Ni2 117.37(10) 4_566 . ?
Ni2 Si1 Ni2 113.59(9) 2 . ?
Ni3 Si1 Ni2 65.35(7) 2_545 . ?
Ni1 Si1 Ni1 64.35(7) 4_566 2 ?
Ni2 Si1 Ni1 63.22(7) 2 2 ?
Ni3 Si1 Ni1 116.71(10) 2_545 2 ?
Ni2 Si1 Ni1 176.44(11) . 2 ?
Ni1 Si1 Ni3 114.91(10) 4_566 . ?
Ni2 Si1 Ni3 63.53(7) 2 . ?
Ni3 Si1 Ni3 114.39(9) 2_545 . ?
Ni2 Si1 Ni3 62.24(7) . . ?
Ni1 Si1 Ni3 114.29(9) 2 . ?
Ni1 Si1 La2 63.66(6) 4_566 2_655 ?
Ni2 Si1 La2 62.00(6) 2 2_655 ?
Ni3 Si1 La2 169.94(10) 2_545 2_655 ?
Ni2 Si1 La2 120.05(9) . 2_655 ?
Ni1 Si1 La2 57.44(5) 2 2_655 ?
Ni3 Si1 La2 65.13(6) . 2_655 ?
Ni1 Si1 La2 75.11(7) 4_566 2_645 ?
Ni2 Si1 La2 165.73(9) 2 2_645 ?
Ni3 Si1 La2 57.81(6) 2_545 2_645 ?
Ni2 Si1 La2 59.22(6) . 2_645 ?
Ni1 Si1 La2 124.26(8) 2 2_645 ?
Ni3 Si1 La2 116.82(8) . 2_645 ?
La2 Si1 La2 131.98(7) 2_655 2_645 ?
Ni1 Si1 La1 62.83(6) 4_566 . ?
Ni2 Si1 La1 121.19(9) 2 . ?
Ni3 Si1 La1 117.53(9) 2_545 . ?
Ni2 Si1 La1 61.56(6) . . ?
Ni1 Si1 La1 118.27(8) 2 . ?
Ni3 Si1 La1 65.11(6) . . ?
La2 Si1 La1 71.88(5) 2_655 . ?
La2 Si1 La1 67.92(4) 2_645 . ?
Ni1 Si1 La2 57.54(6) 4_566 4_466 ?
Ni2 Si1 La2 117.67(9) 2 4_466 ?
Ni3 Si1 La2 72.83(6) 2_545 4_466 ?
Ni2 Si1 La2 121.26(9) . 4_466 ?
Ni1 Si1 La2 62.29(6) 2 4_466 ?
Ni3 Si1 La2 172.33(9) . 4_466 ?
La2 Si1 La2 108.25(6) 2_655 4_466 ?
La2 Si1 La2 64.11(4) 2_645 4_466 ?
La1 Si1 La2 109.78(6) . 4_466 ?
Ni1 Si1 La2 171.20(10) 4_566 1_455 ?
Ni2 Si1 La2 58.39(5) 2 1_455 ?
Ni3 Si1 La2 65.14(6) 2_545 1_455 ?
Ni2 Si1 La2 60.90(5) . 1_455 ?
Ni1 Si1 La2 116.87(8) 2 1_455 ?
Ni3 Si1 La2 56.35(5) . 1_455 ?
La2 Si1 La2 109.08(6) 2_655 1_455 ?
La2 Si1 La2 109.03(6) 2_645 1_455 ?
La1 Si1 La2 110.97(7) . 1_455 ?
La2 Si1 La2 131.17(7) 4_466 1_455 ?
Ni1 Si1 La1 115.34(9) 4_566 1_455 ?
Ni2 Si1 La1 63.47(6) 2 1_455 ?
Ni3 Si1 La1 59.33(6) 2_545 1_455 ?
Ni2 Si1 La1 117.69(8) . 1_455 ?
Ni1 Si1 La1 62.81(6) 2 1_455 ?
Ni3 Si1 La1 119.01(8) . 1_455 ?
La2 Si1 La1 111.51(6) 2_655 1_455 ?
La2 Si1 La1 107.59(6) 2_645 1_455 ?
La1 Si1 La1 175.33(8) . 1_455 ?
La2 Si1 La1 66.36(5) 4_466 1_455 ?
La2 Si1 La1 71.33(4) 1_455 1_455 ?
Ni1 Si2 Ni3 100.47(10) . . ?
Ni1 Si2 Ni2 64.05(7) . . ?
Ni3 Si2 Ni2 63.72(7) . . ?
Ni1 Si2 La2 130.02(10) . . ?
Ni3 Si2 La2 129.50(9) . . ?
Ni2 Si2 La2 134.55(9) . . ?
Ni1 Si2 La1 68.46(7) . 2_645 ?
Ni3 Si2 La1 129.92(10) . 2_645 ?
Ni2 Si2 La1 67.97(6) . 2_645 ?
La2 Si2 La1 78.58(5) . 2_645 ?
Ni1 Si2 La1 126.68(10) . . ?
Ni3 Si2 La1 70.13(6) . . ?
Ni2 Si2 La1 65.17(6) . . ?
La2 Si2 La1 79.07(5) . . ?
La1 Si2 La1 78.60(5) 2_645 . ?
Ni1 Si2 La2 77.83(6) . 3_665 ?
Ni3 Si2 La2 76.28(7) . 3_665 ?
Ni2 Si2 La2 116.01(8) . 3_665 ?
La2 Si2 La2 109.43(7) . 3_665 ?
La1 Si2 La2 139.81(7) 2_645 3_665 ?
La1 Si2 La2 141.08(8) . 3_665 ?
Ni1 Si2 La1 146.17(10) . 2_655 ?
Ni3 Si2 La1 62.20(6) . 2_655 ?
Ni2 Si2 La1 121.55(9) . 2_655 ?
La2 Si2 La1 72.72(5) . 2_655 ?
La1 Si2 La1 145.26(7) 2_645 2_655 ?
La1 Si2 La1 77.12(5) . 2_655 ?
La2 Si2 La1 70.07(5) 3_665 2_655 ?
Ni1 Si2 La1 64.52(6) . 4_565 ?
Ni3 Si2 La1 145.87(9) . 4_565 ?
Ni2 Si2 La1 124.57(9) . 4_565 ?
La2 Si2 La1 71.58(5) . 4_565 ?
La1 Si2 La1 75.29(5) 2_645 4_565 ?
La1 Si2 La1 143.81(8) . 4_565 ?
La2 Si2 La1 70.74(5) 3_665 4_565 ?
La1 Si2 La1 112.45(7) 2_655 4_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        29.93
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.095
_refine_diff_density_min         -2.107
_refine_diff_density_rms         0.359
####################################################################### 
# 
# 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_La3Ni3Si2
_database_code_depnum_ccdc_archive 'CCDC 2149844'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La3 Ni3 Si2'
_chemical_formula_weight         649.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.501(2)
_cell_length_b                   14.316(4)
_cell_length_c                   6.1485(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     660.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6347
_cell_measurement_theta_min      3.606
_cell_measurement_theta_max      31.374

_exptl_crystal_description       'irregular fragment'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.529
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    27.582
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  0.22
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6347
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.606
_diffrn_reflns_theta_max         31.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             1054
_reflns_number_gt                1044
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0136P)²+4.7274P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0052(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1054
_refine_ls_number_parameters     41
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_restrained_S_all      1.249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La01 La 0.01720(3) 0.60637(2) 0.36066(4) 0.00922(10) Uani 1 1 d . . . . .
La02 La 0.61634(4) 0.250000 0.37468(5) 0.00939(11) Uani 1 2 d S T P . .
Ni03 Ni 0.12881(7) 0.45956(4) 0.10153(9) 0.00853(13) Uani 1 1 d . . . . .
Ni04 Ni 0.27436(10) 0.250000 0.56258(14) 0.01414(18) Uani 1 2 d S T P . .
Si05 Si 0.32995(15) 0.41284(8) 0.36370(17) 0.0081(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
La01 Ni03 2.7670(8) . ?
La01 Ni04 3.0388(8) 5_566 ?
La01 Si05 3.1191(13) 5_566 ?
La01 Ni04 3.1673(8) 2_564 ?
La01 Ni03 3.1836(8) 2_565 ?
La01 Ni03 3.1884(9) 5_565 ?
La01 Si05 3.2752(13) 2_564 ?
La01 Si05 3.3101(13) 2_565 ?
La01 Si05 3.3988(13) 6_556 ?
La01 La01 3.5040(9) 5_566 ?
La01 Ni03 3.5999(9) 6_556 ?
La01 Ni03 3.6090(10) 5_566 ?
La02 Ni04 2.8135(11) . ?
La02 Ni04 2.9382(11) 6_656 ?
La02 Ni03 3.0052(10) 6_656 ?
La02 Ni03 3.0052(10) 4 ?
La02 Si05 3.1709(13) . ?
La02 Si05 3.1709(13) 7_565 ?
La02 Si05 3.1860(13) 6_656 ?
La02 Si05 3.1860(13) 4 ?
Ni03 Si05 2.3070(13) . ?
Ni03 Si05 2.3492(14) 6_556 ?
Ni03 Si05 2.3602(13) 2_564 ?
Ni03 Ni03 2.5755(11) 5_565 ?
Ni04 Si05 2.6653(13) . ?
Ni04 Si05 2.6653(13) 7_565 ?

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
Ni03 La01 Ni04 145.20(2) . 5_566 ?
Ni03 La01 Si05 119.90(3) . 5_566 ?
Ni04 La01 Si05 51.27(3) 5_566 5_566 ?
Ni03 La01 Ni04 90.60(2) . 2_564 ?
Ni04 La01 Ni04 90.34(2) 5_566 2_564 ?
Si05 La01 Ni04 141.61(3) 5_566 2_564 ?
Ni03 La01 Ni03 77.895(16) . 2_565 ?
Ni04 La01 Ni03 136.78(2) 5_566 2_565 ?
Si05 La01 Ni03 114.67(3) 5_566 2_565 ?
Ni04 La01 Ni03 92.86(2) 2_564 2_565 ?
Ni03 La01 Ni03 50.64(2) . 5_565 ?
Ni04 La01 Ni03 95.25(2) 5_566 5_565 ?
Si05 La01 Ni03 99.87(3) 5_566 5_565 ?
Ni04 La01 Ni03 81.14(2) 2_564 5_565 ?
Ni03 La01 Ni03 127.830(19) 2_565 5_565 ?
Ni03 La01 Si05 45.02(3) . 2_564 ?
Ni04 La01 Si05 116.98(3) 5_566 2_564 ?
Si05 La01 Si05 142.35(3) 5_566 2_564 ?
Ni04 La01 Si05 48.84(3) 2_564 2_564 ?
Ni03 La01 Si05 96.72(3) 2_565 2_564 ?
Ni03 La01 Si05 42.60(3) 5_565 2_564 ?
Ni03 La01 Si05 111.72(3) . 2_565 ?
Ni04 La01 Si05 99.23(3) 5_566 2_565 ?
Si05 La01 Si05 76.95(2) 5_566 2_565 ?
Ni04 La01 Si05 115.06(3) 2_564 2_565 ?
Ni03 La01 Si05 41.56(2) 2_565 2_565 ?
Ni03 La01 Si05 158.00(3) 5_565 2_565 ?
Si05 La01 Si05 138.03(4) 2_564 2_565 ?
Ni03 La01 Si05 43.30(2) . 6_556 ?
Ni04 La01 Si05 108.49(3) 5_566 6_556 ?
Si05 La01 Si05 78.68(3) 5_566 6_556 ?
Ni04 La01 Si05 119.89(3) 2_564 6_556 ?
Ni03 La01 Si05 106.97(3) 2_565 6_556 ?
Ni03 La01 Si05 41.84(2) 5_565 6_556 ?
Si05 La01 Si05 72.40(3) 2_564 6_556 ?
Si05 La01 Si05 117.04(2) 2_565 6_556 ?
Ni03 La01 La01 69.13(2) . 5_566 ?
Ni04 La01 La01 117.34(2) 5_566 5_566 ?
Si05 La01 La01 66.18(2) 5_566 5_566 ?
Ni04 La01 La01 152.078(17) 2_564 5_566 ?
Ni03 La01 La01 64.928(15) 2_565 5_566 ?
Ni03 La01 La01 98.81(2) 5_565 5_566 ?
Si05 La01 La01 114.14(3) 2_564 5_566 ?
Si05 La01 La01 59.76(2) 2_565 5_566 ?
Si05 La01 La01 57.28(3) 6_556 5_566 ?
Ni03 La01 Ni03 80.71(2) . 6_556 ?
Ni04 La01 Ni03 78.61(2) 5_566 6_556 ?
Si05 La01 Ni03 40.34(2) 5_566 6_556 ?
Ni04 La01 Ni03 144.68(2) 2_564 6_556 ?
Ni03 La01 Ni03 118.158(19) 2_565 6_556 ?
Ni03 La01 Ni03 66.841(13) 5_565 6_556 ?
Si05 La01 Ni03 107.13(2) 2_564 6_556 ?
Si05 La01 Ni03 99.87(2) 2_565 6_556 ?
Si05 La01 Ni03 38.36(2) 6_556 6_556 ?
La01 La01 Ni03 53.230(14) 5_566 6_556 ?
Ni03 La01 Ni03 114.881(19) . 5_566 ?
Ni04 La01 Ni03 79.41(2) 5_566 5_566 ?
Si05 La01 Ni03 39.26(2) 5_566 5_566 ?
Ni04 La01 Ni03 148.189(17) 2_564 5_566 ?
Ni03 La01 Ni03 75.484(17) 2_565 5_566 ?
Ni03 La01 Ni03 129.42(2) 5_565 5_566 ?
Si05 La01 Ni03 159.90(2) 2_564 5_566 ?
Si05 La01 Ni03 39.40(2) 2_565 5_566 ?
Si05 La01 Ni03 91.91(2) 6_556 5_566 ?
La01 La01 Ni03 45.755(11) 5_566 5_566 ?
Ni03 La01 Ni03 62.776(12) 6_556 5_566 ?
Ni04 La02 Ni04 138.04(2) . 6_656 ?
Ni04 La02 Ni03 90.480(12) . 6_656 ?
Ni04 La02 Ni03 91.834(12) 6_656 6_656 ?
Ni04 La02 Ni03 90.480(12) . 4 ?
Ni04 La02 Ni03 91.834(12) 6_656 4 ?
Ni03 La02 Ni03 173.38(2) 6_656 4 ?
Ni04 La02 Si05 52.48(2) . . ?
Ni04 La02 Si05 104.70(2) 6_656 . ?
Ni03 La02 Si05 44.61(3) 6_656 . ?
Ni03 La02 Si05 139.12(3) 4 . ?
Ni04 La02 Si05 52.48(2) . 7_565 ?
Ni04 La02 Si05 104.70(2) 6_656 7_565 ?
Ni03 La02 Si05 139.12(3) 6_656 7_565 ?
Ni03 La02 Si05 44.61(3) 4 7_565 ?
Si05 La02 Si05 94.65(5) . 7_565 ?
Ni04 La02 Si05 130.35(2) . 6_656 ?
Ni04 La02 Si05 51.40(2) 6_656 6_656 ?
Ni03 La02 Si05 43.63(2) 6_656 6_656 ?
Ni03 La02 Si05 137.50(3) 4 6_656 ?
Si05 La02 Si05 78.05(3) . 6_656 ?
Si05 La02 Si05 150.33(2) 7_565 6_656 ?
Ni04 La02 Si05 130.35(2) . 4 ?
Ni04 La02 Si05 51.40(2) 6_656 4 ?
Ni03 La02 Si05 137.50(3) 6_656 4 ?
Ni03 La02 Si05 43.63(2) 4 4 ?
Si05 La02 Si05 150.33(2) . 4 ?
Si05 La02 Si05 78.05(3) 7_565 4 ?
Si05 La02 Si05 94.06(5) 6_656 4 ?
Ni04 La02 La01 55.333(15) . 2_565 ?
Ni04 La02 La01 146.509(10) 6_656 2_565 ?
Ni03 La02 La01 54.837(14) 6_656 2_565 ?
Ni03 La02 La01 121.008(17) 4 2_565 ?
Si05 La02 La01 55.58(2) . 2_565 ?
Si05 La02 La01 103.79(2) 7_565 2_565 ?
Si05 La02 La01 95.70(3) 6_656 2_565 ?
Si05 La02 La01 154.03(2) 4 2_565 ?
Ni04 La02 La01 55.333(15) . 8_656 ?
Ni04 La02 La01 146.509(10) 6_656 8_656 ?
Ni03 La02 La01 121.008(17) 6_656 8_656 ?
Ni03 La02 La01 54.837(14) 4 8_656 ?
Si05 La02 La01 103.79(2) . 8_656 ?
Si05 La02 La01 55.58(2) 7_565 8_656 ?
Si05 La02 La01 154.03(2) 6_656 8_656 ?
Si05 La02 La01 95.70(3) 4 8_656 ?
La01 La02 La01 66.25(2) 2_565 8_656 ?
Ni04 La02 La01 118.94(2) . 5_666 ?
Ni04 La02 La01 95.74(2) 6_656 5_666 ?
Ni03 La02 La01 54.288(14) 6_656 5_666 ?
Ni03 La02 La01 119.801(17) 4 5_666 ?
Si05 La02 La01 95.82(3) . 5_666 ?
Si05 La02 La01 153.80(2) 7_565 5_666 ?
Si05 La02 La01 55.74(2) 6_656 5_666 ?
Si05 La02 La01 103.25(3) 4 5_666 ?
La01 La02 La01 63.687(14) 2_565 5_666 ?
La01 La02 La01 98.526(17) 8_656 5_666 ?
Ni04 La02 La01 118.94(2) . 3_646 ?
Ni04 La02 La01 95.74(2) 6_656 3_646 ?
Ni03 La02 La01 119.801(17) 6_656 3_646 ?
Ni03 La02 La01 54.288(14) 4 3_646 ?
Si05 La02 La01 153.80(2) . 3_646 ?
Si05 La02 La01 95.82(3) 7_565 3_646 ?
Si05 La02 La01 103.25(3) 6_656 3_646 ?
Si05 La02 La01 55.74(2) 4 3_646 ?
La01 La02 La01 98.526(18) 2_565 3_646 ?
La01 La02 La01 63.687(15) 8_656 3_646 ?
La01 La02 La01 65.54(2) 5_666 3_646 ?
Si05 Ni03 Si05 118.55(4) . 6_556 ?
Si05 Ni03 Si05 124.86(3) . 2_564 ?
Si05 Ni03 Si05 113.69(4) 6_556 2_564 ?
Si05 Ni03 Ni03 163.69(5) . 5_565 ?
Si05 Ni03 Ni03 57.05(4) 6_556 5_565 ?
Si05 Ni03 Ni03 56.64(4) 2_564 5_565 ?
Si05 Ni03 La01 90.90(4) . . ?
Si05 Ni03 La01 82.83(3) 6_556 . ?
Si05 Ni03 La01 78.96(4) 2_564 . ?
Ni03 Ni03 La01 73.18(3) 5_565 . ?
Si05 Ni03 La02 72.36(3) . 6_556 ?
Si05 Ni03 La02 71.44(3) 6_556 6_556 ?
Si05 Ni03 La02 143.79(4) 2_564 6_556 ?
Ni03 Ni03 La02 116.68(3) 5_565 6_556 ?
La01 Ni03 La02 136.12(2) . 6_556 ?
Si05 Ni03 La01 72.16(4) . 2_564 ?
Si05 Ni03 La01 138.93(4) 6_556 2_564 ?
Si05 Ni03 La01 80.32(3) 2_564 2_564 ?
Ni03 Ni03 La01 122.25(3) 5_565 2_564 ?
La01 Ni03 La01 138.194(19) . 2_564 ?
La02 Ni03 La01 75.676(16) 6_556 2_564 ?
Si05 Ni03 La01 139.60(4) . 5_565 ?
Si05 Ni03 La01 70.67(3) 6_556 5_565 ?
Si05 Ni03 La01 73.86(3) 2_564 5_565 ?
Ni03 Ni03 La01 56.17(2) 5_565 5_565 ?
La01 Ni03 La01 129.35(2) . 5_565 ?
La02 Ni03 La01 74.761(15) 6_556 5_565 ?
La01 Ni03 La01 77.534(19) 2_564 5_565 ?
Si05 Ni03 La01 66.10(3) . 6_656 ?
Si05 Ni03 La01 158.85(4) 6_556 6_656 ?
Si05 Ni03 La01 58.81(3) 2_564 6_656 ?
Ni03 Ni03 La01 112.09(3) 5_565 6_656 ?
La01 Ni03 La01 76.36(2) . 6_656 ?
La02 Ni03 La01 127.22(2) 6_556 6_656 ?
La01 Ni03 La01 61.84(2) 2_564 6_656 ?
La01 Ni03 La01 120.557(18) 5_565 6_656 ?
Si05 Ni03 La01 58.83(3) . 5_566 ?
Si05 Ni03 La01 63.42(3) 6_556 5_566 ?
Si05 Ni03 La01 144.08(3) 2_564 5_566 ?
Ni03 Ni03 La01 109.51(3) 5_565 5_566 ?
La01 Ni03 La01 65.118(19) . 5_566 ?
La02 Ni03 La01 71.631(14) 6_556 5_566 ?
La01 Ni03 La01 126.999(18) 2_564 5_566 ?
La01 Ni03 La01 129.42(2) 5_565 5_566 ?
La01 Ni03 La01 109.823(17) 6_656 5_566 ?
Si05 Ni04 Si05 122.01(6) . 7_565 ?
Si05 Ni04 La02 70.67(3) . . ?
Si05 Ni04 La02 70.67(3) 7_565 . ?
Si05 Ni04 La02 69.10(3) . 6_556 ?
Si05 Ni04 La02 69.10(3) 7_565 6_556 ?
La02 Ni04 La02 89.55(3) . 6_556 ?
Si05 Ni04 La01 140.87(4) . 3_546 ?
Si05 Ni04 La01 65.92(3) 7_565 3_546 ?
La02 Ni04 La01 136.056(17) . 3_546 ?
La02 Ni04 La01 81.47(2) 6_556 3_546 ?
Si05 Ni04 La01 65.92(3) . 5_566 ?
Si05 Ni04 La01 140.87(4) 7_565 5_566 ?
La02 Ni04 La01 136.056(17) . 5_566 ?
La02 Ni04 La01 81.47(2) 6_556 5_566 ?
La01 Ni04 La01 85.17(3) 3_546 5_566 ?
Si05 Ni04 La01 67.69(3) . 2_565 ?
Si05 Ni04 La01 139.12(4) 7_565 2_565 ?
La02 Ni04 La01 77.73(2) . 2_565 ?
La02 Ni04 La01 136.771(17) 6_556 2_565 ?
La01 Ni04 La01 134.81(3) 3_546 2_565 ?
La01 Ni04 La01 79.99(2) 5_566 2_565 ?
Si05 Ni04 La01 139.12(4) . 8_656 ?
Si05 Ni04 La01 67.69(3) 7_565 8_656 ?
La02 Ni04 La01 77.73(2) . 8_656 ?
La02 Ni04 La01 136.771(17) 6_556 8_656 ?
La01 Ni04 La01 79.99(2) 3_546 8_656 ?
La01 Ni04 La01 134.81(3) 5_566 8_656 ?
La01 Ni04 La01 80.96(3) 2_565 8_656 ?
Ni03 Si05 Ni03 127.24(5) . 6_656 ?
Ni03 Si05 Ni03 107.11(5) . 2_565 ?
Ni03 Si05 Ni03 66.31(4) 6_656 2_565 ?
Ni03 Si05 Ni04 118.15(5) . . ?
Ni03 Si05 Ni04 110.89(5) 6_656 . ?
Ni03 Si05 Ni04 114.40(5) 2_565 . ?
Ni03 Si05 La01 81.91(4) . 5_566 ?
Ni03 Si05 La01 140.56(5) 6_656 5_566 ?
Ni03 Si05 La01 80.85(3) 2_565 5_566 ?
Ni04 Si05 La01 62.81(3) . 5_566 ?
Ni03 Si05 La02 132.16(5) . . ?
Ni03 Si05 La02 63.95(3) 6_656 . ?
Ni03 Si05 La02 117.84(4) 2_565 . ?
Ni04 Si05 La02 56.85(3) . . ?
La01 Si05 La02 119.29(4) 5_566 . ?
Ni03 Si05 La02 64.01(3) . 6_556 ?
Ni03 Si05 La02 136.90(5) 6_656 6_556 ?
Ni03 Si05 La02 156.53(5) 2_565 6_556 ?
Ni04 Si05 La02 59.49(3) . 6_556 ?
La01 Si05 La02 76.44(3) 5_566 6_556 ?
La02 Si05 La02 79.20(3) . 6_556 ?
Ni03 Si05 La01 154.85(5) . 2_565 ?
Ni03 Si05 La01 66.73(3) 6_656 2_565 ?
Ni03 Si05 La01 56.02(3) 2_565 2_565 ?
Ni04 Si05 La01 63.47(3) . 2_565 ?
La01 Si05 La01 77.17(3) 5_566 2_565 ?
La02 Si05 La01 71.41(2) . 2_565 ?
La02 Si05 La01 122.94(4) 6_556 2_565 ?
Ni03 Si05 La01 66.28(3) . 2_564 ?
Ni03 Si05 La01 77.18(3) 6_656 2_564 ?
Ni03 Si05 La01 126.71(5) 2_565 2_564 ?
Ni04 Si05 La01 114.22(4) . 2_564 ?
La01 Si05 La01 142.15(4) 5_566 2_564 ?
La02 Si05 La01 73.99(3) . 2_564 ?
La02 Si05 La01 71.55(3) 6_556 2_564 ?
La01 Si05 La01 138.03(4) 2_565 2_564 ?
Ni03 Si05 La01 75.54(4) . 6_656 ?
Ni03 Si05 La01 53.88(3) 6_656 6_656 ?
Ni03 Si05 La01 64.30(3) 2_565 6_656 ?
Ni04 Si05 La01 164.55(5) . 6_656 ?
La01 Si05 La01 129.60(4) 5_566 6_656 ?
La02 Si05 La01 109.14(4) . 6_656 ?
La02 Si05 La01 128.14(4) 6_556 6_656 ?
La01 Si05 La01 107.60(3) 2_565 6_656 ?
La01 Si05 La01 62.96(2) 2_564 6_656 ?

_refine_diff_density_max         1.331
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.290



####################################################################### 
# 
# 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_La6Ni7Si4
_database_code_depnum_ccdc_archive 'CCDC 2149845'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Smetana'
;Stockholm University
Sweden
;
_audit_update_record             
;
2022-02-03 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'La6 Ni7 Si4'
_chemical_formula_weight         1356.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           57
_space_group_name_H-M_alt        'P b c m'
_space_group_name_Hall           '-P 2c 2b'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.0659(10)
_cell_length_b                   7.4882(12)
_cell_length_c                   29.682(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1348.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26857
_cell_measurement_theta_min      2.745
_cell_measurement_theta_max      33.183

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.684
_exptl_crystal_F_000             2376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    28.372
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_T_max  0.144
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26857
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.745
_diffrn_reflns_theta_max         33.183
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2503
_reflns_number_gt                1995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0164P)²+28.4237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2503
_refine_ls_number_parameters     81
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_restrained_S_all      0.923
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.37860(7) 0.2500 0.5000 0.00871(8) Uani 1 2 d S T P . .
La2 La 0.88492(5) 0.38303(4) 0.42021(2) 0.00873(7) Uani 1 1 d . . . . .
La3 La 0.39467(5) 0.86640(4) 0.31924(2) 0.00967(7) Uani 1 1 d . . . . .
La4 La 0.87562(8) 1.00000(6) 0.2500 0.01010(9) Uani 1 2 d S T P . .
Ni1 Ni 0.15183(12) 0.59355(10) 0.48137(2) 0.01147(14) Uani 1 1 d . . . . .
Ni2 Ni 0.64625(11) 0.73920(9) 0.39083(2) 0.00913(13) Uani 1 1 d . . . . .
Ni3 Ni 1.15697(12) 0.51079(9) 0.35180(2) 0.00959(13) Uani 1 1 d . . . . .
Ni4 Ni 0.68995(19) 0.65657(14) 0.2500 0.0147(2) Uani 1 2 d S T P . .
Si1 Si 0.3900(2) 0.53436(19) 0.41588(5) 0.0082(3) Uani 1 1 d . . . . .
Si2 Si 0.8868(2) 0.71100(19) 0.32846(5) 0.0077(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 Ni1 2.9692(9) 2_556 ?
La1 Ni1 2.9692(9) . ?
La1 Ni1 3.1291(9) 5_666 ?
La1 Ni1 3.1291(9) 6_655 ?
La1 Ni2 3.2451(8) 6_655 ?
La1 Ni2 3.2451(8) 5_666 ?
La1 Si1 3.2823(15) 2_556 ?
La1 Si1 3.2823(15) . ?
La1 Si1 3.2881(15) 5_666 ?
La1 Si1 3.2881(15) 6_655 ?
La1 Ni1 3.4685(10) 6 ?
La1 Ni1 3.4685(10) 5_566 ?
La2 Ni3 2.7859(8) . ?
La2 Ni1 2.8363(8) 6_655 ?
La2 Ni1 2.8987(8) 1_655 ?
La2 Ni1 2.9348(9) 5_666 ?
La2 Si1 3.1008(15) 6_655 ?
La2 Ni2 3.1575(8) . ?
La2 Ni2 3.1637(9) 6_755 ?
La2 Si1 3.2113(16) . ?
La2 Si1 3.2693(16) 1_655 ?
La2 Si2 3.3157(15) 6_755 ?
La2 La3 3.4459(6) 6_655 ?
La2 Ni3 3.4578(9) 6_755 ?
La3 Ni2 2.7840(8) . ?
La3 Ni4 3.0345(9) 6_665 ?
La3 Ni3 3.0822(9) 6_765 ?
La3 Si2 3.1063(15) 6_665 ?
La3 Ni4 3.1466(9) . ?
La3 Ni3 3.1788(9) 1_455 ?
La3 Si2 3.2159(16) . ?
La3 Si2 3.3042(16) 1_455 ?
La3 Si1 3.3934(15) 6_665 ?
La3 La2 3.4459(6) 6_665 ?
La3 Ni2 3.5169(8) 6_665 ?
La3 La4 3.7062(6) . ?
La4 Ni4 2.8075(12) . ?
La4 Ni4 2.8842(13) 6_765 ?
La4 Ni3 3.0294(8) 3_755 ?
La4 Ni3 3.0294(8) 6_765 ?
La4 Si2 3.1615(15) 6_765 ?
La4 Si2 3.1615(15) 3_755 ?
La4 Si2 3.1797(15) 8_556 ?
La4 Si2 3.1798(15) . ?
La4 La3 3.7061(6) 8_556 ?
La4 La3 3.7999(6) 6_665 ?
La4 La3 3.7999(6) 3_655 ?
Ni1 Si1 2.4624(16) . ?
Ni1 Ni1 2.5648(15) 5_566 ?
Ni1 Ni1 2.5908(15) 2_566 ?
Ni1 La2 2.8362(8) 6_665 ?
Ni1 La2 2.8987(8) 1_455 ?
Ni1 La2 2.9349(9) 5_666 ?
Ni1 La1 3.1291(9) 5_666 ?
Ni1 La1 3.4685(10) 5_566 ?
Ni2 Si1 2.3068(16) . ?
Ni2 Si1 2.3423(16) 6_665 ?
Ni2 Si2 2.3668(16) . ?
Ni2 Ni3 2.6272(10) 6_765 ?
Ni2 La2 3.1636(9) 6_765 ?
Ni2 La1 3.2450(8) 5_666 ?
Ni2 La2 3.5074(9) 6_665 ?
Ni2 La3 3.5171(8) 6_655 ?
Ni3 Si2 2.3265(16) . ?
Ni3 Si2 2.3644(16) 6_755 ?
Ni3 Si1 2.3763(16) 1_655 ?
Ni3 Ni2 2.6272(10) 6_755 ?
Ni3 La4 3.0292(8) 6_755 ?
Ni3 La3 3.0822(9) 6_755 ?
Ni3 La3 3.1787(9) 1_655 ?
Ni3 La2 3.4579(9) 6_765 ?
Ni4 Si2 2.6486(15) 8_556 ?
Ni4 Si2 2.6487(15) . ?
Ni4 La4 2.8842(13) 6_755 ?
Ni4 La3 3.0345(9) 3_645 ?
Ni4 La3 3.0345(9) 6_655 ?
Ni4 La3 3.1465(9) 8_556 ?
Si1 Ni2 2.3423(16) 6_655 ?
Si1 Ni3 2.3761(16) 1_455 ?
Si1 La2 3.1008(15) 6_665 ?
Si1 La2 3.2693(16) 1_455 ?
Si1 La1 3.2882(15) 5_666 ?
Si1 La3 3.3934(15) 6_655 ?
Si2 Ni3 2.3644(16) 6_765 ?
Si2 La3 3.1064(15) 6_655 ?
Si2 La4 3.1615(15) 6_755 ?
Si2 La3 3.3043(16) 1_655 ?
Si2 La2 3.3156(15) 6_765 ?

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
Ni1 La1 Ni1 124.80(3) 2_556 . ?
Ni1 La1 Ni1 135.50(2) 2_556 5_666 ?
Ni1 La1 Ni1 97.48(2) . 5_666 ?
Ni1 La1 Ni1 97.48(2) 2_556 6_655 ?
Ni1 La1 Ni1 135.50(2) . 6_655 ?
Ni1 La1 Ni1 48.91(3) 5_666 6_655 ?
Ni1 La1 Ni2 98.209(19) 2_556 6_655 ?
Ni1 La1 Ni2 79.289(19) . 6_655 ?
Ni1 La1 Ni2 103.18(2) 5_666 6_655 ?
Ni1 La1 Ni2 81.752(19) 6_655 6_655 ?
Ni1 La1 Ni2 79.290(19) 2_556 5_666 ?
Ni1 La1 Ni2 98.211(19) . 5_666 ?
Ni1 La1 Ni2 81.752(19) 5_666 5_666 ?
Ni1 La1 Ni2 103.18(2) 6_655 5_666 ?
Ni2 La1 Ni2 174.67(3) 6_655 5_666 ?
Ni1 La1 Si1 46.06(3) 2_556 2_556 ?
Ni1 La1 Si1 135.52(3) . 2_556 ?
Ni1 La1 Si1 95.12(3) 5_666 2_556 ?
Ni1 La1 Si1 82.66(3) 6_655 2_556 ?
Ni2 La1 Si1 138.11(3) 6_655 2_556 ?
Ni2 La1 Si1 42.05(3) 5_666 2_556 ?
Ni1 La1 Si1 135.52(3) 2_556 . ?
Ni1 La1 Si1 46.06(3) . . ?
Ni1 La1 Si1 82.66(3) 5_666 . ?
Ni1 La1 Si1 95.12(3) 6_655 . ?
Ni2 La1 Si1 42.05(3) 6_655 . ?
Ni2 La1 Si1 138.11(3) 5_666 . ?
Si1 La1 Si1 177.58(5) 2_556 . ?
Ni1 La1 Si1 118.81(3) 2_556 5_666 ?
Ni1 La1 Si1 85.05(3) . 5_666 ?
Ni1 La1 Si1 45.05(3) 5_666 5_666 ?
Ni1 La1 Si1 85.96(3) 6_655 5_666 ?
Ni2 La1 Si1 142.22(3) 6_655 5_666 ?
Ni2 La1 Si1 41.35(3) 5_666 5_666 ?
Si1 La1 Si1 74.45(3) 2_556 5_666 ?
Si1 La1 Si1 104.48(3) . 5_666 ?
Ni1 La1 Si1 85.04(3) 2_556 6_655 ?
Ni1 La1 Si1 118.81(3) . 6_655 ?
Ni1 La1 Si1 85.96(3) 5_666 6_655 ?
Ni1 La1 Si1 45.05(3) 6_655 6_655 ?
Ni2 La1 Si1 41.35(3) 6_655 6_655 ?
Ni2 La1 Si1 142.22(3) 5_666 6_655 ?
Si1 La1 Si1 104.48(3) 2_556 6_655 ?
Si1 La1 Si1 74.45(3) . 6_655 ?
Si1 La1 Si1 129.47(5) 5_666 6_655 ?
Ni1 La1 Ni1 46.15(2) 2_556 6 ?
Ni1 La1 Ni1 80.398(17) . 6 ?
Ni1 La1 Ni1 177.474(12) 5_666 6 ?
Ni1 La1 Ni1 133.61(2) 6_655 6 ?
Ni2 La1 Ni1 77.839(18) 6_655 6 ?
Ni2 La1 Ni1 97.150(19) 5_666 6 ?
Si1 La1 Ni1 85.51(3) 2_556 6 ?
Si1 La1 Ni1 96.75(3) . 6 ?
Si1 La1 Ni1 133.07(3) 5_666 6 ?
Si1 La1 Ni1 96.26(3) 6_655 6 ?
Ni1 La1 Ni1 80.399(17) 2_556 5_566 ?
Ni1 La1 Ni1 46.15(2) . 5_566 ?
Ni1 La1 Ni1 133.61(2) 5_666 5_566 ?
Ni1 La1 Ni1 177.474(12) 6_655 5_566 ?
Ni2 La1 Ni1 97.150(19) 6_655 5_566 ?
Ni2 La1 Ni1 77.839(18) 5_666 5_566 ?
Si1 La1 Ni1 96.75(3) 2_556 5_566 ?
Si1 La1 Ni1 85.51(3) . 5_566 ?
Si1 La1 Ni1 96.26(3) 5_666 5_566 ?
Si1 La1 Ni1 133.07(3) 6_655 5_566 ?
Ni1 La1 Ni1 43.86(3) 6 5_566 ?
Ni3 La2 Ni1 140.85(2) . 6_655 ?
Ni3 La2 Ni1 86.50(2) . 1_655 ?
Ni1 La2 Ni1 93.36(2) 6_655 1_655 ?
Ni3 La2 Ni1 138.58(2) . 5_666 ?
Ni1 La2 Ni1 53.32(3) 6_655 5_666 ?
Ni1 La2 Ni1 52.16(3) 1_655 5_666 ?
Ni3 La2 Si1 125.28(3) . 6_655 ?
Ni1 La2 Si1 48.76(3) 6_655 6_655 ?
Ni1 La2 Si1 141.66(3) 1_655 6_655 ?
Ni1 La2 Si1 92.91(3) 5_666 6_655 ?
Ni3 La2 Ni2 77.30(2) . . ?
Ni1 La2 Ni2 141.84(2) 6_655 . ?
Ni1 La2 Ni2 88.27(2) 1_655 . ?
Ni1 La2 Ni2 100.93(2) 5_666 . ?
Si1 La2 Ni2 116.95(3) 6_655 . ?
Ni3 La2 Ni2 51.94(2) . 6_755 ?
Ni1 La2 Ni2 89.25(2) 6_655 6_755 ?
Ni1 La2 Ni2 81.71(2) 1_655 6_755 ?
Ni1 La2 Ni2 111.29(2) 5_666 6_755 ?
Si1 La2 Ni2 100.68(3) 6_655 6_755 ?
Ni2 La2 Ni2 128.58(2) . 6_755 ?
Ni3 La2 Si1 113.79(3) . . ?
Ni1 La2 Si1 102.82(3) 6_655 . ?
Ni1 La2 Si1 110.81(3) 1_655 . ?
Ni1 La2 Si1 87.01(3) 5_666 . ?
Si1 La2 Si1 78.03(2) 6_655 . ?
Ni2 La2 Si1 42.46(3) . . ?
Ni2 La2 Si1 161.70(3) 6_755 . ?
Ni3 La2 Si1 45.34(3) . 1_655 ?
Ni1 La2 Si1 111.33(3) 6_655 1_655 ?
Ni1 La2 Si1 46.58(3) 1_655 1_655 ?
Ni1 La2 Si1 95.14(3) 5_666 1_655 ?
Si1 La2 Si1 142.59(4) 6_655 1_655 ?
Ni2 La2 Si1 97.24(3) . 1_655 ?
Ni2 La2 Si1 42.67(3) 6_755 1_655 ?
Si1 La2 Si1 138.78(5) . 1_655 ?
Ni3 La2 Si2 44.55(3) . 6_755 ?
Ni1 La2 Si2 105.17(3) 6_655 6_755 ?
Ni1 La2 Si2 119.51(3) 1_655 6_755 ?
Ni1 La2 Si2 150.75(3) 5_666 6_755 ?
Si1 La2 Si2 82.15(4) 6_655 6_755 ?
Ni2 La2 Si2 107.02(3) . 6_755 ?
Ni2 La2 Si2 42.77(3) 6_755 6_755 ?
Si1 La2 Si2 119.64(4) . 6_755 ?
Si1 La2 Si2 73.20(4) 1_655 6_755 ?
Ni3 La2 La3 70.73(2) . 6_655 ?
Ni1 La2 La3 119.369(19) 6_655 6_655 ?
Ni1 La2 La3 147.065(19) 1_655 6_655 ?
Ni1 La2 La3 146.145(19) 5_666 6_655 ?
Si1 La2 La3 70.66(3) 6_655 6_655 ?
Ni2 La2 La3 64.190(15) . 6_655 ?
Ni2 La2 La3 100.971(17) 6_755 6_655 ?
Si1 La2 La3 61.17(3) . 6_655 ?
Si1 La2 La3 116.08(3) 1_655 6_655 ?
Si2 La2 La3 58.47(3) 6_755 6_655 ?
Ni3 La2 Ni3 83.82(2) . 6_755 ?
Ni1 La2 Ni3 75.76(2) 6_655 6_755 ?
Ni1 La2 Ni3 147.91(2) 1_655 6_755 ?
Ni1 La2 Ni3 128.83(2) 5_666 6_755 ?
Si1 La2 Ni3 42.04(3) 6_655 6_755 ?
Ni2 La2 Ni3 119.01(2) . 6_755 ?
Ni2 La2 Ni3 68.267(19) 6_755 6_755 ?
Si1 La2 Ni3 101.08(3) . 6_755 ?
Si1 La2 Ni3 108.98(3) 1_655 6_755 ?
Si2 La2 Ni3 40.11(3) 6_755 6_755 ?
La3 La2 Ni3 54.831(14) 6_655 6_755 ?
Ni2 La3 Ni4 148.72(3) . 6_665 ?
Ni2 La3 Ni3 52.91(2) . 6_765 ?
Ni4 La3 Ni3 96.34(3) 6_665 6_765 ?
Ni2 La3 Si2 121.22(3) . 6_665 ?
Ni4 La3 Si2 51.09(3) 6_665 6_665 ?
Ni3 La3 Si2 99.56(3) 6_765 6_665 ?
Ni2 La3 Ni4 90.90(2) . . ?
Ni4 La3 Ni4 90.66(2) 6_665 . ?
Ni3 La3 Ni4 82.98(3) 6_765 . ?
Si2 La3 Ni4 141.74(3) 6_665 . ?
Ni2 La3 Ni3 74.33(2) . 1_455 ?
Ni4 La3 Ni3 136.81(3) 6_665 1_455 ?
Ni3 La3 Ni3 126.78(2) 6_765 1_455 ?
Si2 La3 Ni3 114.82(3) 6_665 1_455 ?
Ni4 La3 Ni3 92.21(3) . 1_455 ?
Ni2 La3 Si2 45.77(3) . . ?
Ni4 La3 Si2 118.28(3) 6_665 . ?
Ni3 La3 Si2 44.04(3) 6_765 . ?
Si2 La3 Si2 143.46(4) 6_665 . ?
Ni4 La3 Si2 49.19(3) . . ?
Ni3 La3 Si2 95.28(3) 1_455 . ?
Ni2 La3 Si2 109.11(3) . 1_455 ?
Ni4 La3 Si2 98.66(3) 6_665 1_455 ?
Ni3 La3 Si2 156.95(3) 6_765 1_455 ?
Si2 La3 Si2 76.87(2) 6_665 1_455 ?
Ni4 La3 Si2 114.13(3) . 1_455 ?
Ni3 La3 Si2 42.01(3) 1_455 1_455 ?
Si2 La3 Si2 136.97(5) . 1_455 ?
Ni2 La3 Si1 43.17(3) . 6_665 ?
Ni4 La3 Si1 111.85(3) 6_665 6_665 ?
Ni3 La3 Si1 42.72(3) 6_765 6_665 ?
Si2 La3 Si1 80.17(4) 6_665 6_665 ?
Ni4 La3 Si1 121.21(3) . 6_665 ?
Ni3 La3 Si1 103.18(3) 1_455 6_665 ?
Si2 La3 Si1 72.84(4) . 6_665 ?
Si2 La3 Si1 114.79(4) 1_455 6_665 ?
Ni2 La3 La2 67.564(19) . 6_665 ?
Ni4 La3 La2 118.68(2) 6_665 6_665 ?
Ni3 La3 La2 98.560(18) 6_765 6_665 ?
Si2 La3 La2 67.84(3) 6_665 6_665 ?
Ni4 La3 La2 150.029(19) . 6_665 ?
Ni3 La3 La2 62.776(15) 1_455 6_665 ?
Si2 La3 La2 113.33(3) . 6_665 ?
Si2 La3 La2 58.80(3) 1_455 6_665 ?
Si1 La3 La2 56.00(3) 6_665 6_665 ?
Ni2 La3 Ni2 81.33(2) . 6_665 ?
Ni4 La3 Ni2 80.15(2) 6_665 6_665 ?
Ni3 La3 Ni2 66.070(19) 6_765 6_665 ?
Si2 La3 Ni2 41.29(3) 6_665 6_665 ?
Ni4 La3 Ni2 146.22(3) . 6_665 ?
Ni3 La3 Ni2 116.69(2) 1_455 6_665 ?
Si2 La3 Ni2 107.54(3) . 6_665 ?
Si2 La3 Ni2 99.42(3) 1_455 6_665 ?
Si1 La3 Ni2 38.95(3) 6_665 6_665 ?
La2 La3 Ni2 53.924(14) 6_665 6_665 ?
Ni2 La3 La4 94.82(2) . . ?
Ni4 La3 La4 64.17(2) 6_665 . ?
Ni3 La3 La4 52.022(16) 6_765 . ?
Si2 La3 La4 104.91(3) 6_665 . ?
Ni4 La3 La4 47.51(2) . . ?
Ni3 La3 La4 138.747(17) 1_455 . ?
Si2 La3 La4 54.13(3) . . ?
Si2 La3 La4 151.02(3) 1_455 . ?
Si1 La3 La4 93.77(3) 6_665 . ?
La2 La3 La4 149.314(11) 6_665 . ?
Ni2 La3 La4 100.155(16) 6_665 . ?
Ni4 La4 Ni4 137.64(3) . 6_765 ?
Ni4 La4 Ni3 89.899(16) . 3_755 ?
Ni4 La4 Ni3 92.797(16) 6_765 3_755 ?
Ni4 La4 Ni3 89.899(16) . 6_765 ?
Ni4 La4 Ni3 92.797(16) 6_765 6_765 ?
Ni3 La4 Ni3 171.91(3) 3_755 6_765 ?
Ni4 La4 Si2 129.84(3) . 6_765 ?
Ni4 La4 Si2 51.72(3) 6_765 6_765 ?
Ni3 La4 Si2 138.69(3) 3_755 6_765 ?
Ni3 La4 Si2 44.08(3) 6_765 6_765 ?
Ni4 La4 Si2 129.84(3) . 3_755 ?
Ni4 La4 Si2 51.72(3) 6_765 3_755 ?
Ni3 La4 Si2 44.08(3) 3_755 3_755 ?
Ni3 La4 Si2 138.69(3) 6_765 3_755 ?
Si2 La4 Si2 94.88(5) 6_765 3_755 ?
Ni4 La4 Si2 52.06(3) . 8_556 ?
Ni4 La4 Si2 104.90(3) 6_765 8_556 ?
Ni3 La4 Si2 44.69(3) 3_755 8_556 ?
Ni3 La4 Si2 138.60(3) 6_765 8_556 ?
Si2 La4 Si2 150.44(3) 6_765 8_556 ?
Si2 La4 Si2 77.93(4) 3_755 8_556 ?
Ni4 La4 Si2 52.06(3) . . ?
Ni4 La4 Si2 104.90(3) 6_765 . ?
Ni3 La4 Si2 138.60(3) 3_755 . ?
Ni3 La4 Si2 44.68(3) 6_765 . ?
Si2 La4 Si2 77.93(4) 6_765 . ?
Si2 La4 Si2 150.44(3) 3_755 . ?
Si2 La4 Si2 94.17(5) 8_556 . ?
Ni4 La4 La3 55.733(19) . 8_556 ?
Ni4 La4 La3 145.990(9) 6_765 8_556 ?
Ni3 La4 La3 53.322(16) 3_755 8_556 ?
Ni3 La4 La3 120.59(2) 6_765 8_556 ?
Si2 La4 La3 154.43(3) 6_765 8_556 ?
Si2 La4 La3 94.89(3) 3_755 8_556 ?
Si2 La4 La3 55.04(3) 8_556 8_556 ?
Si2 La4 La3 103.84(3) . 8_556 ?
Ni4 La4 La3 55.734(19) . . ?
Ni4 La4 La3 145.989(9) 6_765 . ?
Ni3 La4 La3 120.59(2) 3_755 . ?
Ni3 La4 La3 53.321(16) 6_765 . ?
Si2 La4 La3 94.89(3) 6_765 . ?
Si2 La4 La3 154.44(3) 3_755 . ?
Si2 La4 La3 103.84(3) 8_556 . ?
Si2 La4 La3 55.04(3) . . ?
La3 La4 La3 67.355(16) 8_556 . ?
Ni4 La4 La3 119.23(2) . 6_665 ?
Ni4 La4 La3 95.78(2) 6_765 6_665 ?
Ni3 La4 La3 119.476(19) 3_755 6_665 ?
Ni3 La4 La3 54.063(16) 6_765 6_665 ?
Si2 La4 La3 55.77(3) 6_765 6_665 ?
Si2 La4 La3 103.54(3) 3_755 6_665 ?
Si2 La4 La3 153.73(3) 8_556 6_665 ?
Si2 La4 La3 96.00(3) . 6_665 ?
La3 La4 La3 98.925(15) 8_556 6_665 ?
La3 La4 La3 63.599(11) . 6_665 ?
Ni4 La4 La3 119.23(2) . 3_655 ?
Ni4 La4 La3 95.78(2) 6_765 3_655 ?
Ni3 La4 La3 54.063(16) 3_755 3_655 ?
Ni3 La4 La3 119.476(19) 6_765 3_655 ?
Si2 La4 La3 103.54(3) 6_765 3_655 ?
Si2 La4 La3 55.77(3) 3_755 3_655 ?
Si2 La4 La3 96.00(3) 8_556 3_655 ?
Si2 La4 La3 153.73(3) . 3_655 ?
La3 La4 La3 63.600(11) 8_556 3_655 ?
La3 La4 La3 98.925(15) . 3_655 ?
La3 La4 La3 65.479(16) 6_665 3_655 ?
Si1 Ni1 Ni1 131.56(6) . 5_566 ?
Si1 Ni1 Ni1 119.98(5) . 2_566 ?
Ni1 Ni1 Ni1 108.06(4) 5_566 2_566 ?
Si1 Ni1 La2 71.24(4) . 6_665 ?
Ni1 Ni1 La2 129.57(4) 5_566 6_665 ?
Ni1 Ni1 La2 65.29(3) 2_566 6_665 ?
Si1 Ni1 La2 74.66(4) . 1_455 ?
Ni1 Ni1 La2 64.64(3) 5_566 1_455 ?
Ni1 Ni1 La2 139.39(3) 2_566 1_455 ?
La2 Ni1 La2 88.33(2) 6_665 1_455 ?
Si1 Ni1 La2 147.26(5) . 5_666 ?
Ni1 Ni1 La2 63.19(3) 5_566 5_666 ?
Ni1 Ni1 La2 61.39(3) 2_566 5_666 ?
La2 Ni1 La2 125.83(3) 6_665 5_666 ?
La2 Ni1 La2 127.84(3) 1_455 5_666 ?
Si1 Ni1 La1 73.69(4) . . ?
Ni1 Ni1 La1 77.24(4) 5_566 . ?
Ni1 Ni1 La1 134.76(3) 2_566 . ?
La2 Ni1 La1 144.86(3) 6_665 . ?
La2 Ni1 La1 84.50(2) 1_455 . ?
La2 Ni1 La1 84.36(2) 5_666 . ?
Si1 Ni1 La1 70.90(4) . 5_666 ?
Ni1 Ni1 La1 141.45(4) 5_566 5_666 ?
Ni1 Ni1 La1 65.544(15) 2_566 5_666 ?
La2 Ni1 La1 84.17(2) 6_665 5_666 ?
La2 Ni1 La1 145.36(3) 1_455 5_666 ?
La2 Ni1 La1 82.583(19) 5_666 5_666 ?
La1 Ni1 La1 82.52(2) . 5_666 ?
Si1 Ni1 La1 136.97(4) . 5_566 ?
Ni1 Ni1 La1 56.60(3) 5_566 5_566 ?
Ni1 Ni1 La1 68.070(13) 2_566 5_566 ?
La2 Ni1 La1 76.760(19) 6_665 5_566 ?
La2 Ni1 La1 76.43(2) 1_455 5_566 ?
La2 Ni1 La1 75.564(17) 5_666 5_566 ?
La1 Ni1 La1 133.85(2) . 5_566 ?
La1 Ni1 La1 133.61(2) 5_666 5_566 ?
Si1 Ni2 Si1 117.51(5) . 6_665 ?
Si1 Ni2 Si2 127.46(6) . . ?
Si1 Ni2 Si2 112.98(6) 6_665 . ?
Si1 Ni2 Ni3 164.35(5) . 6_765 ?
Si1 Ni2 Ni3 56.78(4) 6_665 6_765 ?
Si2 Ni2 Ni3 56.23(4) . 6_765 ?
Si1 Ni2 La3 95.98(4) . . ?
Si1 Ni2 La3 82.41(4) 6_665 . ?
Si2 Ni2 La3 76.80(4) . . ?
Ni3 Ni2 La3 69.37(2) 6_765 . ?
Si1 Ni2 La2 70.01(4) . . ?
Si1 Ni2 La2 138.80(4) 6_665 . ?
Si2 Ni2 La2 81.83(4) . . ?
Ni3 Ni2 La2 124.56(3) 6_765 . ?
La3 Ni2 La2 138.69(3) . . ?
Si1 Ni2 La2 138.00(5) . 6_765 ?
Si1 Ni2 La2 71.08(4) 6_665 6_765 ?
Si2 Ni2 La2 72.04(4) . 6_765 ?
Ni3 Ni2 La2 56.60(2) 6_765 6_765 ?
La3 Ni2 La2 125.92(3) . 6_765 ?
La2 Ni2 La2 78.418(19) . 6_765 ?
Si1 Ni2 La1 70.33(4) . 5_666 ?
Si1 Ni2 La1 69.82(4) 6_665 5_666 ?
Si2 Ni2 La1 144.29(5) . 5_666 ?
Ni3 Ni2 La1 116.23(3) 6_765 5_666 ?
La3 Ni2 La1 136.73(3) . 5_666 ?
La2 Ni2 La1 76.497(16) . 5_666 ?
La2 Ni2 La1 75.992(18) 6_765 5_666 ?
Si1 Ni2 La2 60.34(4) . 6_665 ?
Si1 Ni2 La2 62.94(4) 6_665 6_665 ?
Si2 Ni2 La2 142.03(4) . 6_665 ?
Ni3 Ni2 La2 106.82(3) 6_765 6_665 ?
La3 Ni2 La2 65.242(18) . 6_665 ?
La2 Ni2 La2 127.72(2) . 6_665 ?
La2 Ni2 La2 130.74(2) 6_765 6_665 ?
La1 Ni2 La2 72.623(16) 5_666 6_665 ?
Si1 Ni2 La3 67.63(4) . 6_655 ?
Si1 Ni2 La3 159.09(4) 6_665 6_655 ?
Si2 Ni2 La3 60.01(4) . 6_655 ?
Ni3 Ni2 La3 112.34(3) 6_765 6_655 ?
La3 Ni2 La3 76.807(19) . 6_655 ?
La2 Ni2 La3 61.889(17) . 6_655 ?
La2 Ni2 La3 120.02(2) 6_765 6_655 ?
La1 Ni2 La3 128.30(2) 5_666 6_655 ?
La2 Ni2 La3 109.22(2) 6_665 6_655 ?
Si2 Ni3 Si2 116.45(5) . 6_755 ?
Si2 Ni3 Si1 127.55(6) . 1_655 ?
Si2 Ni3 Si1 111.84(6) 6_755 1_655 ?
Si2 Ni3 Ni2 161.83(5) . 6_755 ?
Si2 Ni3 Ni2 56.31(4) 6_755 6_755 ?
Si1 Ni3 Ni2 55.56(4) 1_655 6_755 ?
Si2 Ni3 La2 91.21(4) . . ?
Si2 Ni3 La2 79.69(4) 6_755 . ?
Si1 Ni3 La2 78.15(4) 1_655 . ?
Ni2 Ni3 La2 71.46(3) 6_755 . ?
Si2 Ni3 La4 70.98(4) . 6_755 ?
Si2 Ni3 La4 71.03(4) 6_755 6_755 ?
Si1 Ni3 La4 147.05(5) 1_655 6_755 ?
Ni2 Ni3 La4 116.66(3) 6_755 6_755 ?
La2 Ni3 La4 132.78(3) . 6_755 ?
Si2 Ni3 La3 138.95(4) . 6_755 ?
Si2 Ni3 La3 70.99(4) 6_755 6_755 ?
Si1 Ni3 La3 75.65(4) 1_655 6_755 ?
Ni2 Ni3 La3 57.71(2) 6_755 6_755 ?
La2 Ni3 La3 129.11(3) . 6_755 ?
La4 Ni3 La3 74.657(19) 6_755 6_755 ?
Si2 Ni3 La3 71.88(4) . 1_655 ?
Si2 Ni3 La3 139.22(4) 6_755 1_655 ?
Si1 Ni3 La3 84.91(4) 1_655 1_655 ?
Ni2 Ni3 La3 125.20(3) 6_755 1_655 ?
La2 Ni3 La3 141.08(3) . 1_655 ?
La4 Ni3 La3 75.441(18) 6_755 1_655 ?
La3 Ni3 La3 78.361(19) 6_755 1_655 ?
Si2 Ni3 La2 66.65(4) . 6_765 ?
Si2 Ni3 La2 158.31(4) 6_755 6_765 ?
Si1 Ni3 La2 60.91(4) 1_655 6_765 ?
Ni2 Ni3 La2 113.49(3) 6_755 6_765 ?
La2 Ni3 La2 78.77(2) . 6_765 ?
La4 Ni3 La2 127.05(2) 6_755 6_765 ?
La3 Ni3 La2 122.12(2) 6_755 6_765 ?
La3 Ni3 La2 62.394(17) 1_655 6_765 ?
Si2 Ni4 Si2 123.09(8) 8_556 . ?
Si2 Ni4 La4 71.22(4) 8_556 . ?
Si2 Ni4 La4 71.23(4) . . ?
Si2 Ni4 La4 69.55(4) 8_556 6_755 ?
Si2 Ni4 La4 69.55(4) . 6_755 ?
La4 Ni4 La4 90.33(3) . 6_755 ?
Si2 Ni4 La3 65.86(3) 8_556 3_645 ?
Si2 Ni4 La3 141.44(5) . 3_645 ?
La4 Ni4 La3 136.366(19) . 3_645 ?
La4 Ni4 La3 82.15(3) 6_755 3_645 ?
Si2 Ni4 La3 141.43(5) 8_556 6_655 ?
Si2 Ni4 La3 65.86(3) . 6_655 ?
La4 Ni4 La3 136.366(19) . 6_655 ?
La4 Ni4 La3 82.15(3) 6_755 6_655 ?
La3 Ni4 La3 85.26(3) 3_645 6_655 ?
Si2 Ni4 La3 66.77(3) 8_556 8_556 ?
Si2 Ni4 La3 138.94(5) . 8_556 ?
La4 Ni4 La3 76.76(3) . 8_556 ?
La4 Ni4 La3 136.31(2) 6_755 8_556 ?
La3 Ni4 La3 79.569(18) 3_645 8_556 ?
La3 Ni4 La3 134.72(4) 6_655 8_556 ?
Si2 Ni4 La3 138.95(5) 8_556 . ?
Si2 Ni4 La3 66.77(3) . . ?
La4 Ni4 La3 76.76(3) . . ?
La4 Ni4 La3 136.31(2) 6_755 . ?
La3 Ni4 La3 134.72(4) 3_645 . ?
La3 Ni4 La3 79.568(18) 6_655 . ?
La3 Ni4 La3 81.56(3) 8_556 . ?
Ni2 Si1 Ni2 126.04(7) . 6_655 ?
Ni2 Si1 Ni3 101.09(6) . 1_455 ?
Ni2 Si1 Ni3 67.66(4) 6_655 1_455 ?
Ni2 Si1 Ni1 122.01(6) . . ?
Ni2 Si1 Ni1 111.43(6) 6_655 . ?
Ni3 Si1 Ni1 107.23(6) 1_455 . ?
Ni2 Si1 La2 79.39(5) . 6_665 ?
Ni2 Si1 La2 139.22(6) 6_655 6_665 ?
Ni3 Si1 La2 77.04(4) 1_455 6_665 ?
Ni1 Si1 La2 60.00(4) . 6_665 ?
Ni2 Si1 La2 67.53(4) . . ?
Ni2 Si1 La2 76.56(4) 6_655 . ?
Ni3 Si1 La2 124.20(5) 1_455 . ?
Ni1 Si1 La2 125.48(5) . . ?
La2 Si1 La2 142.96(5) 6_665 . ?
Ni2 Si1 La2 151.00(6) . 1_455 ?
Ni2 Si1 La2 66.26(4) 6_655 1_455 ?
Ni3 Si1 La2 56.51(4) 1_455 1_455 ?
Ni1 Si1 La2 58.76(4) . 1_455 ?
La2 Si1 La2 77.65(3) 6_665 1_455 ?
La2 Si1 La2 138.78(5) . 1_455 ?
Ni2 Si1 La1 133.69(6) . . ?
Ni2 Si1 La1 68.12(4) 6_655 . ?
Ni3 Si1 La1 123.24(6) 1_455 . ?
Ni1 Si1 La1 60.25(4) . . ?
La2 Si1 La1 120.22(4) 6_665 . ?
La2 Si1 La1 76.13(3) . . ?
La2 Si1 La1 74.06(3) 1_455 . ?
Ni2 Si1 La1 68.32(4) . 5_666 ?
Ni2 Si1 La1 138.12(6) 6_655 5_666 ?
Ni3 Si1 La1 153.92(6) 1_455 5_666 ?
Ni1 Si1 La1 64.06(4) . 5_666 ?
La2 Si1 La1 77.56(3) 6_665 5_666 ?
La2 Si1 La1 75.16(3) . 5_666 ?
La2 Si1 La1 122.71(4) 1_455 5_666 ?
La1 Si1 La1 75.52(3) . 5_666 ?
Ni2 Si1 La3 73.42(4) . 6_655 ?
Ni2 Si1 La3 54.41(3) 6_655 6_655 ?
Ni3 Si1 La3 61.64(4) 1_455 6_655 ?
Ni1 Si1 La3 163.72(6) . 6_655 ?
La2 Si1 La3 123.65(4) 6_665 6_655 ?
La2 Si1 La3 62.83(3) . 6_655 ?
La2 Si1 La3 105.40(4) 1_455 6_655 ?
La1 Si1 La3 114.25(4) . 6_655 ?
La1 Si1 La3 131.27(5) 5_666 6_655 ?
Ni3 Si2 Ni3 127.13(7) . 6_765 ?
Ni3 Si2 Ni2 105.00(6) . . ?
Ni3 Si2 Ni2 67.46(4) 6_765 . ?
Ni3 Si2 Ni4 118.70(6) . . ?
Ni3 Si2 Ni4 110.68(6) 6_765 . ?
Ni2 Si2 Ni4 115.05(6) . . ?
Ni3 Si2 La3 83.00(5) . 6_655 ?
Ni3 Si2 La3 138.83(6) 6_765 6_655 ?
Ni2 Si2 La3 78.70(4) . 6_655 ?
Ni4 Si2 La3 63.05(4) . 6_655 ?
Ni3 Si2 La4 64.94(4) . 6_755 ?
Ni3 Si2 La4 137.87(6) 6_765 6_755 ?
Ni2 Si2 La4 154.39(6) . 6_755 ?
Ni4 Si2 La4 58.73(4) . 6_755 ?
La3 Si2 La4 76.73(3) 6_655 6_755 ?
Ni3 Si2 La4 132.20(6) . . ?
Ni3 Si2 La4 64.28(4) 6_765 . ?
Ni2 Si2 La4 119.93(6) . . ?
Ni4 Si2 La4 56.71(4) . . ?
La3 Si2 La4 119.28(5) 6_655 . ?
La4 Si2 La4 79.07(3) 6_755 . ?
Ni3 Si2 La3 155.83(6) . . ?
Ni3 Si2 La3 64.98(4) 6_765 . ?
Ni2 Si2 La3 57.44(4) . . ?
Ni4 Si2 La3 64.04(4) . . ?
La3 Si2 La3 77.45(4) 6_655 . ?
La4 Si2 La3 122.77(5) 6_755 . ?
La4 Si2 La3 70.83(3) . . ?
Ni3 Si2 La3 66.11(4) . 1_655 ?
Ni3 Si2 La3 78.15(4) 6_765 1_655 ?
Ni2 Si2 La3 127.46(6) . 1_655 ?
Ni4 Si2 La3 113.69(5) . 1_655 ?
La3 Si2 La3 142.92(5) 6_655 1_655 ?
La4 Si2 La3 71.95(3) 6_755 1_655 ?
La4 Si2 La3 73.72(3) . 1_655 ?
La3 Si2 La3 136.97(5) . 1_655 ?
Ni3 Si2 La2 73.24(4) . 6_765 ?
Ni3 Si2 La2 55.76(3) 6_765 6_765 ?
Ni2 Si2 La2 65.19(4) . 6_765 ?
Ni4 Si2 La2 165.99(6) . 6_765 ?
La3 Si2 La2 128.66(5) 6_655 6_765 ?
La4 Si2 La2 127.51(5) 6_755 6_765 ?
La4 Si2 La2 110.25(4) . 6_765 ?
La3 Si2 La2 108.48(4) . 6_765 ?
La3 Si2 La2 62.74(3) 1_655 6_765 ?


_refine_diff_density_max         1.307
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.344



