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

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

data_LaSiP3_Aea2
_database_code_depnum_ccdc_archive 'CCDC 2051281'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-04-09 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            'La P3 Si'
_chemical_formula_weight         259.91

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'
P P 0.1023 0.0942 '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           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_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, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   5.9650(2)
_cell_length_b                   25.2125(10)
_cell_length_c                   5.8168(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     874.80(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12611
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.54

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.947
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.091
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    10.919
_shelx_estimated_absorpt_T_min   0.437
_shelx_estimated_absorpt_T_max   0.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12611
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.232
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1009
_reflns_number_gt                968
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²+5.0836P] 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       0.00072(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1009
_refine_ls_number_parameters     63
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0171
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.002
_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 0.00048(5) 0.59293(2) 0.5474(3) 0.01005(17) Uani 1 1 d . . . . .
P11 P 0.9417(3) 0.71417(6) 0.5817(4) 0.0047(4) Uani 0.963(3) 1 d . . P . .
P12 P 0.074(9) 0.7141(16) 0.592(13) 0.0047(4) Uani 0.037(3) 1 d . . P . .
Si11 Si 0.9150(3) 0.70761(6) 0.9682(4) 0.0040(4) Uani 0.963(3) 1 d . . P . .
Si12 Si 0.075(8) 0.7053(17) -0.050(15) 0.0040(4) Uani 0.037(3) 1 d . . P . .
P2 P 0.0044(2) 0.62527(5) 0.0504(7) 0.0052(3) Uani 1 1 d . . . . .
P31 P 0.3269(14) 0.5002(2) 0.7223(13) 0.0110(8) Uiso 0.313(6) 1 d . . P . .
P32 P 0.2322(15) 0.50031(17) 0.3343(11) 0.0110(8) Uiso 0.378(10) 1 d . . P . .
P33 P 0.187(2) 0.5000(3) 0.759(2) 0.0110(8) Uiso 0.225(8) 1 d . . P . .
P44 P 0.073(4) 0.4991(7) 0.945(5) 0.0110(8) Uiso 0.084(5) 1 d . . P . .


# start Validation Reply Form
_vrf_PLAT213_LaSiP3_Aea2         
;
PROBLEM: Atom P11             has ADP max/min Ratio .....        4.1 oblate
RESPONSE: Atoms P11 and P12 are split sites refined using EADP constrain to
avoid corelations between ADPs and SOF. 
;
# end Validation Reply Form 
_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 P33 2.868(10) . ?
La1 P33 2.873(10) 2_565 ?
La1 P32 2.983(6) . ?
La1 P32 2.998(6) 2_565 ?
La1 P2 3.004(4) . ?
La1 P2 3.038(3) 1_556 ?
La1 P2 3.0639(13) 8_545 ?
La1 P11 3.0834(16) 1_455 ?
La1 P12 3.10(4) . ?
La1 P2 3.1201(13) 8_445 ?
La1 P31 3.178(6) 8_544 ?
La1 P31 3.189(6) 7_454 ?
P11 P12 0.79(5) 1_655 ?
P11 Si12 2.17(5) 6_665 ?
P11 Si11 2.234(2) 8_644 ?
P11 Si11 2.248(2) 6_764 ?
P11 Si11 2.260(2) . ?
P11 Si12 2.29(8) 1_656 ?
P12 Si12 2.09(5) 1_556 ?
P12 Si11 2.10(4) 6_664 ?
P12 Si12 2.26(7) 8_545 ?
P12 Si12 2.37(6) 6_565 ?
P12 Si11 2.39(8) 1_455 ?
Si11 Si12 0.96(5) 1_656 ?
Si11 P2 2.196(2) 1_656 ?
Si12 P2 2.14(5) . ?
P31 P32 0.741(11) 8_545 ?
P31 P33 0.863(17) . ?
P31 P44 1.72(3) 8_544 ?
P31 P44 1.99(3) . ?
P31 P31 2.065(17) 2_665 ?
P31 P44 2.18(3) 7_554 ?
P31 P32 2.326(9) . ?
P31 P32 2.504(9) 7 ?
P31 P33 2.698(17) 8_544 ?
P32 P33 0.655(11) 8_544 ?
P32 P44 1.33(3) 8_544 ?
P32 P44 2.13(2) 7_554 ?
P32 P44 2.45(3) 1_554 ?
P32 P33 2.483(10) . ?
P33 P44 1.28(3) . ?
P33 P44 1.89(3) 2_565 ?
P33 P33 2.23(3) 2_565 ?
P33 P44 2.32(3) 8_544 ?
P44 P44 0.87(5) 2_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
P33 La1 P33 45.6(5) . 2_565 ?
P33 La1 P32 50.2(2) . . ?
P33 La1 P32 73.7(2) 2_565 . ?
P33 La1 P32 73.5(2) . 2_565 ?
P33 La1 P32 50.0(2) 2_565 2_565 ?
P32 La1 P32 55.2(3) . 2_565 ?
P33 La1 P2 129.1(2) . . ?
P33 La1 P2 129.5(2) 2_565 . ?
P32 La1 P2 78.99(12) . . ?
P32 La1 P2 79.55(12) 2_565 . ?
P33 La1 P2 78.7(2) . 1_556 ?
P33 La1 P2 79.0(2) 2_565 1_556 ?
P32 La1 P2 127.35(13) . 1_556 ?
P32 La1 P2 127.75(13) 2_565 1_556 ?
P2 La1 P2 148.66(5) . 1_556 ?
P33 La1 P2 80.9(3) . 8_545 ?
P33 La1 P2 126.1(3) 2_565 8_545 ?
P32 La1 P2 76.36(16) . 8_545 ?
P32 La1 P2 131.09(17) 2_565 8_545 ?
P2 La1 P2 85.75(7) . 8_545 ?
P2 La1 P2 85.16(7) 1_556 8_545 ?
P33 La1 P11 145.7(3) . 1_455 ?
P33 La1 P11 137.5(3) 2_565 1_455 ?
P32 La1 P11 148.83(14) . 1_455 ?
P32 La1 P11 138.72(15) 2_565 1_455 ?
P2 La1 P11 78.12(7) . 1_455 ?
P2 La1 P11 70.88(7) 1_556 1_455 ?
P2 La1 P11 81.11(4) 8_545 1_455 ?
P33 La1 P12 135.5(12) . . ?
P33 La1 P12 145.5(14) 2_565 . ?
P32 La1 P12 137.8(11) . . ?
P32 La1 P12 150.9(12) 2_565 . ?
P2 La1 P12 79.2(14) . . ?
P2 La1 P12 69.7(14) 1_556 . ?
P2 La1 P12 66.4(10) 8_545 . ?
P11 La1 P12 14.8(9) 1_455 . ?
P33 La1 P2 125.8(3) . 8_445 ?
P33 La1 P2 80.6(3) 2_565 8_445 ?
P32 La1 P2 130.85(17) . 8_445 ?
P32 La1 P2 76.14(16) 2_565 8_445 ?
P2 La1 P2 86.68(7) . 8_445 ?
P2 La1 P2 86.09(7) 1_556 8_445 ?
P2 La1 P2 149.41(5) 8_545 8_445 ?
P11 La1 P2 68.33(4) 1_455 8_445 ?
P12 La1 P2 83.1(10) . 8_445 ?
P33 La1 P31 61.9(3) . 8_544 ?
P33 La1 P31 77.3(3) 2_565 8_544 ?
P32 La1 P31 13.3(2) . 8_544 ?
P32 La1 P31 47.73(16) 2_565 8_544 ?
P2 La1 P31 67.94(13) . 8_544 ?
P2 La1 P31 140.19(14) 1_556 8_544 ?
P2 La1 P31 83.50(16) 8_545 8_544 ?
P11 La1 P31 143.56(13) 1_455 8_544 ?
P12 La1 P31 136.8(13) . 8_544 ?
P2 La1 P31 120.55(16) 8_445 8_544 ?
P33 La1 P31 77.2(3) . 7_454 ?
P33 La1 P31 61.7(3) 2_565 7_454 ?
P32 La1 P31 47.73(16) . 7_454 ?
P32 La1 P31 13.3(2) 2_565 7_454 ?
P2 La1 P31 68.39(13) . 7_454 ?
P2 La1 P31 140.49(14) 1_556 7_454 ?
P2 La1 P31 120.83(16) 8_545 7_454 ?
P11 La1 P31 137.04(13) 1_455 7_454 ?
P12 La1 P31 145.4(13) . 7_454 ?
P2 La1 P31 83.25(16) 8_445 7_454 ?
P31 La1 P31 37.9(3) 8_544 7_454 ?
P12 P11 Si12 94(3) 1_655 6_665 ?
P12 P11 Si11 167(6) 1_655 8_644 ?
Si12 P11 Si11 85.5(14) 6_665 8_644 ?
P12 P11 Si11 69(3) 1_655 6_764 ?
Si12 P11 Si11 25.0(13) 6_665 6_764 ?
Si11 P11 Si11 109.89(9) 8_644 6_764 ?
P12 P11 Si11 90(6) 1_655 . ?
Si12 P11 Si11 115(2) 6_665 . ?
Si11 P11 Si11 102.80(8) 8_644 . ?
Si11 P11 Si11 112.53(8) 6_764 . ?
P12 P11 Si12 65(5) 1_655 1_656 ?
Si12 P11 Si12 116(2) 6_665 1_656 ?
Si11 P11 Si12 126.8(14) 8_644 1_656 ?
Si11 P11 Si12 103.2(12) 6_764 1_656 ?
Si11 P11 Si12 24.4(14) . 1_656 ?
P12 P11 La1 84(3) 1_655 1_655 ?
Si12 P11 La1 155(2) 6_665 1_655 ?
Si11 P11 La1 90.90(7) 8_644 1_655 ?
Si11 P11 La1 143.83(8) 6_764 1_655 ?
Si11 P11 La1 89.99(9) . 1_655 ?
Si12 P11 La1 85.6(11) 1_656 1_655 ?
P11 P12 Si12 95(6) 1_455 1_556 ?
P11 P12 Si11 90(4) 1_455 6_664 ?
Si12 P12 Si11 116(3) 1_556 6_664 ?
P11 P12 Si12 153(6) 1_455 8_545 ?
Si12 P12 Si12 111(2) 1_556 8_545 ?
Si11 P12 Si12 86(2) 6_664 8_545 ?
P11 P12 Si12 66(3) 1_455 6_565 ?
Si12 P12 Si12 116(2) 1_556 6_565 ?
Si11 P12 Si12 23.9(12) 6_664 6_565 ?
Si12 P12 Si12 108(2) 8_545 6_565 ?
P11 P12 Si11 71(5) 1_455 1_455 ?
Si12 P12 Si11 23.6(15) 1_556 1_455 ?
Si11 P12 Si11 113(3) 6_664 1_455 ?
Si12 P12 Si11 134(2) 8_545 1_455 ?
Si12 P12 Si11 103.3(19) 6_565 1_455 ?
P11 P12 La1 82(3) 1_455 . ?
Si12 P12 La1 89(2) 1_556 . ?
Si11 P12 La1 154(3) 6_664 . ?
Si12 P12 La1 90.2(18) 8_545 . ?
Si12 P12 La1 140(2) 6_565 . ?
Si11 P12 La1 87.3(15) 1_455 . ?
Si12 Si11 P12 94(3) 1_656 6_665 ?
Si12 Si11 P2 74(3) 1_656 1_656 ?
P12 Si11 P2 144(2) 6_665 1_656 ?
Si12 Si11 P11 169(5) 1_656 8_645 ?
P12 Si11 P11 81.8(15) 6_665 8_645 ?
P2 Si11 P11 103.70(10) 1_656 8_645 ?
Si12 Si11 P11 73(3) 1_656 6_765 ?
P12 Si11 P11 20.7(14) 6_665 6_765 ?
P2 Si11 P11 132.29(12) 1_656 6_765 ?
P11 Si11 P11 102.14(8) 8_645 6_765 ?
Si12 Si11 P11 80(5) 1_656 . ?
P12 Si11 P11 106(2) 6_665 . ?
P2 Si11 P11 105.59(16) 1_656 . ?
P11 Si11 P11 110.83(9) 8_645 . ?
P11 Si11 P11 101.61(8) 6_765 . ?
Si12 Si11 P12 60(5) 1_656 1_655 ?
P12 Si11 P12 103.8(17) 6_665 1_655 ?
P2 Si11 P12 99.6(10) 1_656 1_655 ?
P11 Si11 P12 130.1(14) 8_645 1_655 ?
P11 Si11 P12 93.3(11) 6_765 1_655 ?
P11 Si11 P12 19.4(13) . 1_655 ?
Si11 Si12 P12 96(5) 1_454 1_554 ?
Si11 Si12 P2 80(3) 1_454 . ?
P12 Si12 P2 112(3) 1_554 . ?
Si11 Si12 P11 82(3) 1_454 6_664 ?
P12 Si12 P11 105(3) 1_554 6_664 ?
P2 Si12 P11 141(4) . 6_664 ?
Si11 Si12 P12 150(6) 1_454 8_544 ?
P12 Si12 P12 111(2) 1_554 8_544 ?
P2 Si12 P12 100(2) . 8_544 ?
P11 Si12 P12 79.7(19) 6_664 8_544 ?
Si11 Si12 P11 76(4) 1_454 1_454 ?
P12 Si12 P11 20.2(16) 1_554 1_454 ?
P2 Si12 P11 106(2) . 1_454 ?
P11 Si12 P11 103(2) 6_664 1_454 ?
P12 Si12 P11 131(2) 8_544 1_454 ?
Si11 Si12 P12 62(3) 1_454 6_564 ?
P12 Si12 P12 105(2) 1_554 6_564 ?
P2 Si12 P12 130(3) . 6_564 ?
P11 Si12 P12 19.5(12) 6_664 6_564 ?
P12 Si12 P12 98(2) 8_544 6_564 ?
P11 Si12 P12 96.5(19) 1_454 6_564 ?
Si12 P2 Si11 25.6(13) . 1_454 ?
Si12 P2 La1 121(2) . . ?
Si11 P2 La1 117.67(16) 1_454 . ?
Si12 P2 La1 89(2) . 1_554 ?
Si11 P2 La1 92.41(16) 1_454 1_554 ?
La1 P2 La1 148.67(5) . 1_554 ?
Si12 P2 La1 93.4(13) . 8_544 ?
Si11 P2 La1 118.97(8) 1_454 8_544 ?
La1 P2 La1 86.61(7) . 8_544 ?
La1 P2 La1 86.01(7) 1_554 8_544 ?
Si12 P2 La1 115.7(13) . 8_444 ?
Si11 P2 La1 90.66(6) 1_454 8_444 ?
La1 P2 La1 85.81(7) . 8_444 ?
La1 P2 La1 85.24(6) 1_554 8_444 ?
La1 P2 La1 149.41(5) 8_544 8_444 ?
P32 P31 P33 47.4(10) 8_545 . ?
P32 P31 P44 171.9(14) 8_545 8_544 ?
P33 P31 P44 124.5(15) . 8_544 ?
P32 P31 P44 21.0(12) 8_545 . ?
P33 P31 P44 26.4(13) . . ?
P44 P31 P44 150.9(10) 8_544 . ?
P32 P31 P31 118.4(11) 8_545 2_665 ?
P33 P31 P31 165.8(11) . 2_665 ?
P44 P31 P31 69.6(8) 8_544 2_665 ?
P44 P31 P31 139.4(7) . 2_665 ?
P32 P31 P44 166.1(13) 8_545 7_554 ?
P33 P31 P44 146.5(13) . 7_554 ?
P44 P31 P44 22.0(11) 8_544 7_554 ?
P44 P31 P44 172.9(13) . 7_554 ?
P31 P31 P44 47.7(6) 2_665 7_554 ?
P32 P31 P32 137.6(10) 8_545 . ?
P33 P31 P32 90.1(11) . . ?
P44 P31 P32 34.4(9) 8_544 . ?
P44 P31 P32 116.5(7) . . ?
P31 P31 P32 104.1(2) 2_665 . ?
P44 P31 P32 56.4(7) 7_554 . ?
P32 P31 P32 103.3(11) 8_545 7 ?
P33 P31 P32 150.7(13) . 7 ?
P44 P31 P32 84.7(8) 8_544 7 ?
P44 P31 P32 124.3(7) . 7 ?
P31 P31 P32 15.1(2) 2_665 7 ?
P44 P31 P32 62.8(7) 7_554 7 ?
P32 P31 P32 119.1(4) . 7 ?
P32 P31 P33 149.9(11) 8_545 8_544 ?
P33 P31 P33 102.5(11) . 8_544 ?
P44 P31 P33 22.1(9) 8_544 8_544 ?
P44 P31 P33 128.9(8) . 8_544 ?
P31 P31 P33 91.7(3) 2_665 8_544 ?
P44 P31 P33 44.0(7) 7_554 8_544 ?
P32 P31 P33 12.3(3) . 8_544 ?
P32 P31 P33 106.8(4) 7 8_544 ?
P32 P31 La1 68.2(8) 8_545 8_545 ?
P33 P31 La1 99.9(9) . 8_545 ?
P44 P31 La1 117.2(7) 8_544 8_545 ?
P44 P31 La1 82.5(6) . 8_545 ?
P31 P31 La1 71.4(3) 2_665 8_545 ?
P44 P31 La1 102.5(6) 7_554 8_545 ?
P32 P31 La1 131.0(3) . 8_545 ?
P32 P31 La1 62.38(18) 7 8_545 ?
P33 P31 La1 127.3(3) 8_544 8_545 ?
P32 P31 La1 68.6(7) 8_545 7 ?
P33 P31 La1 99.5(9) . 7 ?
P44 P31 La1 115.5(7) 8_544 7 ?
P44 P31 La1 81.4(6) . 7 ?
P31 P31 La1 70.8(3) 2_665 7 ?
P44 P31 La1 103.0(6) 7_554 7 ?
P32 P31 La1 130.9(3) . 7 ?
P32 P31 La1 61.83(18) 7 7 ?
P33 P31 La1 127.0(3) 8_544 7 ?
La1 P31 La1 94.8(2) 8_545 7 ?
P32 P31 La1 89.3(9) 8_545 . ?
P33 P31 La1 59.6(7) . . ?
P44 P31 La1 85.8(7) 8_544 . ?
P44 P31 La1 75.9(6) . . ?
P31 P31 La1 127.7(3) 2_665 . ?
P44 P31 La1 99.7(6) 7_554 . ?
P32 P31 La1 62.9(2) . . ?
P32 P31 La1 132.3(2) 7 . ?
P33 P31 La1 70.5(3) 8_544 . ?
La1 P31 La1 81.35(13) 8_545 . ?
La1 P31 La1 157.2(3) 7 . ?
P33 P32 P31 76.1(11) 8_544 8_544 ?
P33 P32 P44 71.3(16) 8_544 8_544 ?
P31 P32 P44 147.4(18) 8_544 8_544 ?
P33 P32 P44 59.9(13) 8_544 7_554 ?
P31 P32 P44 136.0(15) 8_544 7_554 ?
P44 P32 P44 11.6(7) 8_544 7_554 ?
P33 P32 P31 118.2(11) 8_544 . ?
P31 P32 P31 165.6(11) 8_544 . ?
P44 P32 P31 46.9(11) 8_544 . ?
P44 P32 P31 58.3(8) 7_554 . ?
P33 P32 P44 70.5(12) 8_544 1_554 ?
P31 P32 P44 5.7(10) 8_544 1_554 ?
P44 P32 P44 141.8(14) 8_544 1_554 ?
P44 P32 P44 130.4(13) 7_554 1_554 ?
P31 P32 P44 171.2(7) . 1_554 ?
P33 P32 P33 138.5(11) 8_544 . ?
P31 P32 P33 145.3(14) 8_544 . ?
P44 P32 P33 67.2(11) 8_544 . ?
P44 P32 P33 78.7(8) 7_554 . ?
P31 P32 P33 20.3(4) . . ?
P44 P32 P33 150.9(9) 1_554 . ?
P33 P32 P31 122.6(10) 8_544 7_454 ?
P31 P32 P31 46.5(10) 8_544 7_454 ?
P44 P32 P31 165.9(12) 8_544 7_454 ?
P44 P32 P31 177.5(8) 7_554 7_454 ?
P31 P32 P31 119.1(4) . 7_454 ?
P44 P32 P31 52.1(7) 1_554 7_454 ?
P33 P32 P31 98.8(6) . 7_454 ?
P33 P32 La1 129.1(8) 8_544 . ?
P31 P32 La1 98.4(9) 8_544 . ?
P44 P32 La1 102.8(9) 8_544 . ?
P44 P32 La1 108.1(6) 7_554 . ?
P31 P32 La1 73.1(2) . . ?
P44 P32 La1 102.3(5) 1_554 . ?
P33 P32 La1 62.5(3) . . ?
P31 P32 La1 70.4(2) 7_454 . ?
P33 P32 La1 127.8(8) 8_544 2_565 ?
P31 P32 La1 98.1(9) 8_544 2_565 ?
P44 P32 La1 100.7(9) 8_544 2_565 ?
P44 P32 La1 108.8(6) 7_554 2_565 ?
P31 P32 La1 73.2(2) . 2_565 ?
P44 P32 La1 101.1(5) 1_554 2_565 ?
P33 P32 La1 62.4(3) . 2_565 ?
P31 P32 La1 69.9(2) 7_454 2_565 ?
La1 P32 La1 103.2(2) . 2_565 ?
P33 P32 La1 46.0(7) 8_544 8_544 ?
P31 P32 La1 77.6(8) 8_544 8_544 ?
P44 P32 La1 80.7(10) 8_544 8_544 ?
P44 P32 La1 71.7(6) 7_554 8_544 ?
P31 P32 La1 112.1(3) . 8_544 ?
P44 P32 La1 74.2(5) 1_554 8_544 ?
P33 P32 La1 124.1(3) . 8_544 ?
P31 P32 La1 109.9(2) 7_454 8_544 ?
La1 P32 La1 83.08(11) . 8_544 ?
La1 P32 La1 173.0(2) 2_565 8_544 ?
P33 P32 La1 45.0(7) 8_544 7_554 ?
P31 P32 La1 77.5(8) 8_544 7_554 ?
P44 P32 La1 78.8(10) 8_544 7_554 ?
P44 P32 La1 72.3(6) 7_554 7_554 ?
P31 P32 La1 111.9(3) . 7_554 ?
P44 P32 La1 73.3(5) 1_554 7_554 ?
P33 P32 La1 123.7(3) . 7_554 ?
P31 P32 La1 109.4(2) 7_454 7_554 ?
La1 P32 La1 173.3(2) . 7_554 ?
La1 P32 La1 82.81(11) 2_565 7_554 ?
La1 P32 La1 90.81(19) 8_544 7_554 ?
P32 P33 P31 56.5(11) 8_545 . ?
P32 P33 P44 79.7(17) 8_545 . ?
P31 P33 P44 136(2) . . ?
P32 P33 P44 102.7(15) 8_545 2_565 ?
P31 P33 P44 159.1(17) . 2_565 ?
P44 P33 P44 23.0(13) . 2_565 ?
P32 P33 P33 137.7(10) 8_545 2_565 ?
P31 P33 P33 165.8(11) . 2_565 ?
P44 P33 P33 58.0(13) . 2_565 ?
P44 P33 P33 35.1(10) 2_565 2_565 ?
P32 P33 P44 94.1(13) 8_545 8_544 ?
P31 P33 P44 37.6(11) . 8_544 ?
P44 P33 P44 173.5(16) . 8_544 ?
P44 P33 P44 163.3(17) 2_565 8_544 ?
P33 P33 P44 128.2(7) 2_565 8_544 ?
P32 P33 P32 126.0(12) 8_545 . ?
P31 P33 P32 69.5(10) . . ?
P44 P33 P32 154.3(16) . . ?
P44 P33 P32 131.3(12) 2_565 . ?
P33 P33 P32 96.3(5) 2_565 . ?
P44 P33 P32 31.9(6) 8_544 . ?
P32 P33 P31 49.4(9) 8_545 8_545 ?
P31 P33 P31 105.9(13) . 8_545 ?
P44 P33 P31 30.3(12) . 8_545 ?
P44 P33 P31 53.2(9) 2_565 8_545 ?
P33 P33 P31 88.3(3) 2_565 8_545 ?
P44 P33 P31 143.5(9) 8_544 8_545 ?
P32 P33 P31 175.4(7) . 8_545 ?
P32 P33 La1 124.5(8) 8_545 . ?
P31 P33 La1 105.4(8) . . ?
P44 P33 La1 100.0(10) . . ?
P44 P33 La1 85.4(8) 2_565 . ?
P33 P33 La1 67.3(3) 2_565 . ?
P44 P33 La1 84.9(6) 8_544 . ?
P32 P33 La1 67.3(4) . . ?
P31 P33 La1 114.5(3) 8_545 . ?
P32 P33 La1 125.7(9) 8_545 2_565 ?
P31 P33 La1 106.0(8) . 2_565 ?
P44 P33 La1 98.1(10) . 2_565 ?
P44 P33 La1 86.4(8) 2_565 2_565 ?
P33 P33 La1 67.1(3) 2_565 2_565 ?
P44 P33 La1 84.0(6) 8_544 2_565 ?
P32 P33 La1 67.6(4) . 2_565 ?
P31 P33 La1 114.7(3) 8_545 2_565 ?
La1 P33 La1 109.4(5) . 2_565 ?
P32 P33 La1 42.4(7) 8_545 8_545 ?
P31 P33 La1 65.7(8) . 8_545 ?
P44 P33 La1 83.5(11) . 8_545 ?
P44 P33 La1 99.0(8) 2_565 8_545 ?
P33 P33 La1 123.0(4) 2_565 8_545 ?
P44 P33 La1 93.2(7) 8_544 8_545 ?
P32 P33 La1 115.1(4) . 8_545 ?
P31 P33 La1 61.7(3) 8_545 8_545 ?
La1 P33 La1 82.13(17) . 8_545 ?
La1 P33 La1 167.7(4) 2_565 8_545 ?
P32 P33 La1 43.6(7) 8_545 7 ?
P31 P33 La1 66.2(8) . 7 ?
P44 P33 La1 82.0(11) . 7 ?
P44 P33 La1 100.0(8) 2_565 7 ?
P33 P33 La1 122.9(4) 2_565 7 ?
P44 P33 La1 92.3(7) 8_544 7 ?
P32 P33 La1 115.3(4) . 7 ?
P31 P33 La1 61.9(3) 8_545 7 ?
La1 P33 La1 167.6(4) . 7 ?
La1 P33 La1 82.19(17) 2_565 7 ?
La1 P33 La1 86.0(3) 8_545 7 ?
P44 P44 P33 121.9(13) 2_565 . ?
P44 P44 P32 150.6(12) 2_565 8_545 ?
P33 P44 P32 29.0(7) . 8_545 ?
P44 P44 P31 110.3(8) 2_565 8_545 ?
P33 P44 P31 127.6(18) . 8_545 ?
P32 P44 P31 98.7(14) 8_545 8_545 ?
P44 P44 P33 35.1(10) 2_565 2_565 ?
P33 P44 P33 86.9(18) . 2_565 ?
P32 P44 P33 115.9(19) 8_545 2_565 ?
P31 P44 P33 145.4(16) 8_545 2_565 ?
P44 P44 P31 139.2(7) 2_565 . ?
P33 P44 P31 17.4(9) . . ?
P32 P44 P31 11.5(6) 8_545 . ?
P31 P44 P31 110.2(11) 8_545 . ?
P33 P44 P31 104.4(14) 2_565 . ?
P44 P44 P32 17.8(8) 2_565 7_455 ?
P33 P44 P32 104.3(17) . 7_455 ?
P32 P44 P32 133.3(18) 8_545 7_455 ?
P31 P44 P32 128.0(14) 8_545 7_455 ?
P33 P44 P32 17.4(4) 2_565 7_455 ?
P31 P44 P32 121.8(13) . 7_455 ?
P44 P44 P31 47.7(6) 2_565 7_455 ?
P33 P44 P31 169.5(18) . 7_455 ?
P32 P44 P31 161.3(17) 8_545 7_455 ?
P31 P44 P31 62.7(9) 8_545 7_455 ?
P33 P44 P31 82.7(10) 2_565 7_455 ?
P31 P44 P31 172.8(13) . 7_455 ?
P32 P44 P31 65.3(7) 7_455 7_455 ?
P44 P44 P33 128.1(8) 2_565 8_545 ?
P33 P44 P33 109.8(13) . 8_545 ?
P32 P44 P33 80.8(10) 8_545 8_545 ?
P31 P44 P33 17.9(6) 8_545 8_545 ?
P33 P44 P33 163.2(17) 2_565 8_545 ?
P31 P44 P33 92.4(9) . 8_545 ?
P32 P44 P33 145.8(14) 7_455 8_545 ?
P31 P44 P33 80.5(10) 7_455 8_545 ?
P44 P44 P32 112.7(6) 2_565 1_556 ?
P33 P44 P32 125.2(15) . 1_556 ?
P32 P44 P32 96.3(12) 8_545 1_556 ?
P31 P44 P32 2.4(4) 8_545 1_556 ?
P33 P44 P32 147.8(15) 2_565 1_556 ?
P31 P44 P32 107.8(10) . 1_556 ?
P32 P44 P32 130.4(13) 7_455 1_556 ?
P31 P44 P32 65.1(8) 7_455 1_556 ?
P33 P44 P32 15.4(3) 8_545 1_556 ?
P44 P44 La1 84.6(17) 2_565 2_565 ?
P33 P44 La1 59.3(10) . 2_565 ?
P32 P44 La1 78.0(10) 8_545 2_565 ?
P31 P44 La1 135.6(9) 8_545 2_565 ?
P33 P44 La1 59.8(7) 2_565 2_565 ?
P31 P44 La1 69.8(7) . 2_565 ?
P32 P44 La1 70.5(6) 7_455 2_565 ?
P31 P44 La1 115.7(8) 7_455 2_565 ?
P33 P44 La1 129.7(7) 8_545 2_565 ?
P32 P44 La1 134.9(7) 1_556 2_565 ?
P44 P44 La1 80.4(16) 2_565 . ?
P33 P44 La1 57.8(9) . . ?
P32 P44 La1 76.1(10) 8_545 . ?
P31 P44 La1 133.1(8) 8_545 . ?
P33 P44 La1 59.2(7) 2_565 . ?
P31 P44 La1 68.7(7) . . ?
P32 P44 La1 70.2(6) 7_455 . ?
P31 P44 La1 114.8(7) 7_455 . ?
P33 P44 La1 128.1(7) 8_545 . ?
P32 P44 La1 132.9(7) 1_556 . ?
La1 P44 La1 89.7(6) 2_565 . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.157



####################################################################### 
# 
# 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_LaSiP3_P21c
_database_code_depnum_ccdc_archive 'CCDC 2051282'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-04-09 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            'La P3 Si'
_chemical_formula_weight         259.91

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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   4.3162(2)
_cell_length_b                   12.8090(7)
_cell_length_c                   7.8719(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.671(2)
_cell_angle_gamma                90
_cell_volume                     434.31(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13620
_cell_measurement_theta_min      4.11
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            silver
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.975
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    10.997
_shelx_estimated_absorpt_T_min   0.248
_shelx_estimated_absorpt_T_max   0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.75
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13620
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.105
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             997
_reflns_number_gt                921
_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)+(0.0215P)²] 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         997
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0157
_refine_ls_wR_factor_ref         0.0389
_refine_ls_wR_factor_gt          0.0384
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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_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 0.32481(3) 0.18827(2) 0.95875(2) 0.00861(7) Uani 1 1 d . . . . .
P1 P -0.18274(17) 0.21040(6) 1.24123(11) 0.00934(16) Uani 1 1 d . . . . .
P2 P 0.34223(17) 0.44057(6) 1.04608(11) 0.00957(15) Uani 1 1 d . . . . .
P3 P -0.17302(16) 0.02553(6) 0.89835(10) 0.00974(16) Uani 1 1 d . . . . .
Si1 Si 0.02896(17) -0.05403(6) 0.68052(11) 0.00875(16) 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 P1 2.9892(8) 4_565 ?
La1 P1 2.9895(8) 1_655 ?
La1 P3 3.0096(8) . ?
La1 P3 3.0477(8) 3_557 ?
La1 P3 3.0662(8) 1_655 ?
La1 P1 3.0985(8) 4_665 ?
La1 P1 3.2323(9) . ?
La1 P2 3.3038(8) . ?
P1 Si1 2.1863(11) 3_557 ?
P1 La1 2.9892(8) 4_566 ?
P1 La1 2.9895(8) 1_455 ?
P1 La1 3.0985(8) 4_466 ?
P2 P2 2.1968(15) 3_667 ?
P2 Si1 2.2898(11) 4_566 ?
P2 Si1 2.3211(10) 2_556 ?
P3 P3 2.2167(15) 3_557 ?
P3 Si1 2.2204(11) . ?
P3 La1 3.0478(8) 3_557 ?
P3 La1 3.0662(8) 1_455 ?
Si1 P1 2.1863(11) 3_557 ?
Si1 P2 2.2899(11) 4_565 ?
Si1 P2 2.3211(10) 2_546 ?

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
P1 La1 P1 147.670(12) 4_565 1_655 ?
P1 La1 P3 73.77(2) 4_565 . ?
P1 La1 P3 130.51(2) 1_655 . ?
P1 La1 P3 115.76(2) 4_565 3_557 ?
P1 La1 P3 88.29(2) 1_655 3_557 ?
P3 La1 P3 42.93(3) . 3_557 ?
P1 La1 P3 134.89(2) 4_565 1_655 ?
P1 La1 P3 72.77(2) 1_655 1_655 ?
P3 La1 P3 90.53(2) . 1_655 ?
P3 La1 P3 67.49(3) 3_557 1_655 ?
P1 La1 P1 90.29(2) 4_565 4_665 ?
P1 La1 P1 83.749(19) 1_655 4_665 ?
P3 La1 P1 135.31(2) . 4_665 ?
P3 La1 P1 138.73(2) 3_557 4_665 ?
P3 La1 P1 71.48(2) 1_655 4_665 ?
P1 La1 P1 81.482(19) 4_565 . ?
P1 La1 P1 87.76(2) 1_655 . ?
P3 La1 P1 70.18(2) . . ?
P3 La1 P1 69.74(2) 3_557 . ?
P3 La1 P1 133.10(2) 1_655 . ?
P1 La1 P1 149.607(10) 4_665 . ?
P1 La1 P2 72.58(2) 4_565 . ?
P1 La1 P2 75.34(2) 1_655 . ?
P3 La1 P2 135.80(2) . . ?
P3 La1 P2 143.58(2) 3_557 . ?
P3 La1 P2 133.661(19) 1_655 . ?
P1 La1 P2 72.42(2) 4_665 . ?
P1 La1 P2 77.20(2) . . ?
Si1 P1 La1 92.19(3) 3_557 4_566 ?
Si1 P1 La1 108.13(4) 3_557 1_455 ?
La1 P1 La1 158.02(3) 4_566 1_455 ?
Si1 P1 La1 115.77(4) 3_557 4_466 ?
La1 P1 La1 90.29(2) 4_566 4_466 ?
La1 P1 La1 88.31(2) 1_455 4_466 ?
Si1 P1 La1 84.64(3) 3_557 . ?
La1 P1 La1 85.87(2) 4_566 . ?
La1 P1 La1 87.76(2) 1_455 . ?
La1 P1 La1 159.40(3) 4_466 . ?
P2 P2 Si1 96.30(5) 3_667 4_566 ?
P2 P2 Si1 97.91(5) 3_667 2_556 ?
Si1 P2 Si1 86.40(4) 4_566 2_556 ?
P2 P2 La1 127.99(5) 3_667 . ?
Si1 P2 La1 135.29(4) 4_566 . ?
Si1 P2 La1 82.18(3) 2_556 . ?
P3 P3 Si1 98.19(5) 3_557 . ?
P3 P3 La1 69.45(4) 3_557 . ?
Si1 P3 La1 97.37(3) . . ?
P3 P3 La1 67.62(4) 3_557 3_557 ?
Si1 P3 La1 88.68(3) . 3_557 ?
La1 P3 La1 137.07(3) . 3_557 ?
P3 P3 La1 122.61(5) 3_557 1_455 ?
Si1 P3 La1 138.43(4) . 1_455 ?
La1 P3 La1 90.53(2) . 1_455 ?
La1 P3 La1 112.51(2) 3_557 1_455 ?
P1 Si1 P3 109.27(5) 3_557 . ?
P1 Si1 P2 122.28(5) 3_557 4_565 ?
P3 Si1 P2 109.77(4) . 4_565 ?
P1 Si1 P2 111.80(4) 3_557 2_546 ?
P3 Si1 P2 108.74(4) . 2_546 ?
P2 Si1 P2 93.60(4) 4_565 2_546 ?

_refine_diff_density_max         1.157
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.189



####################################################################### 
# 
# 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_LaSiP3_Pna21
_database_code_depnum_ccdc_archive 'CCDC 2051283'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-04-09 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            'La P3 Si'
_chemical_formula_weight         259.91

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'
P P 0.1023 0.0942 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -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, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   5.9078(3)
_cell_length_b                   25.4382(10)
_cell_length_c                   5.7398(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     862.60(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    99(2)
_cell_measurement_reflns_used    8022
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.72

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.003
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    11.074
_shelx_estimated_absorpt_T_min   0.120
_shelx_estimated_absorpt_T_max   0.511
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      99(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8022
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.203
_diffrn_reflns_theta_max         27.717
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1904
_reflns_number_gt                1868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0045P)²+2.0021P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00114(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1904
_refine_ls_number_parameters     93
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0395
_refine_ls_wR_factor_gt          0.0391
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.002
_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 0.52914(4) 0.40137(2) 0.93732(9) 0.00325(9) Uani 1 1 d . . . . .
La2 La 1.02757(4) 0.41071(2) 0.43631(10) 0.00363(9) Uani 1 1 d . . . . .
P1 P 0.9827(2) 0.28849(5) 0.4646(4) 0.0044(3) Uani 1 1 d . . . . .
P2 P 0.52186(18) 0.37177(4) 1.4394(5) 0.0043(2) Uani 1 1 d . . . . .
P3 P 0.3152(4) 0.49771(9) 0.7336(3) 0.0044(4) Uani 1 1 d . . . . .
P4 P 0.03295(18) 0.37582(4) 0.9385(5) 0.0042(2) Uani 1 1 d . . . . .
P5 P 0.5914(2) 0.28343(5) 0.9671(3) 0.0043(3) Uani 1 1 d . . . . .
Si1 Si 0.6203(3) 0.29071(6) 0.3580(3) 0.0049(3) Uani 1 1 d . . . . .
Si2 Si 0.9499(3) 0.29413(6) 0.8546(3) 0.0042(3) Uani 1 1 d . . . . .
P6 P 0.6851(4) 0.50211(9) 0.6338(3) 0.0060(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 P2 2.956(3) 1_554 ?
La1 P2 2.979(3) . ?
La1 P6 2.984(2) 2_665 ?
La1 P3 2.995(2) . ?
La1 P4 3.0026(11) . ?
La1 P5 3.0276(13) . ?
La1 P4 3.0466(11) 1_655 ?
La1 P3 3.214(2) 2_665 ?
La1 P6 3.233(2) . ?
La1 La2 4.1147(6) 1_556 ?
La1 La2 4.1227(5) . ?
La1 La2 4.1279(5) 1_456 ?
La2 P4 2.992(3) 1_654 ?
La2 P4 3.016(3) 1_655 ?
La2 P2 3.0836(11) 1_654 ?
La2 P1 3.1245(14) . ?
La2 P2 3.1476(11) 1_554 ?
La2 P3 3.271(2) 1_655 ?
La2 P6 3.284(2) . ?
La2 P6 3.288(2) 2_764 ?
La2 P3 3.299(2) 2_664 ?
La2 La1 4.1147(6) 1_554 ?
La2 La1 4.1279(5) 1_654 ?
P1 Si1 2.228(2) . ?
P1 Si2 2.251(3) . ?
P1 Si1 2.257(2) 3 ?
P2 Si1 2.1928(19) 1_556 ?
P2 La1 2.956(3) 1_556 ?
P2 La2 3.0836(11) 1_456 ?
P2 La2 3.1476(11) 1_556 ?
P3 P6 2.2617(15) . ?
P3 P6 2.2973(16) 2_665 ?
P3 La1 3.214(2) 2_664 ?
P3 La2 3.271(2) 1_455 ?
P3 La2 3.299(2) 2_665 ?
P4 Si2 2.1888(19) 1_455 ?
P4 La2 2.992(3) 1_456 ?
P4 La2 3.016(3) 1_455 ?
P4 La1 3.0466(11) 1_455 ?
P5 Si2 2.231(2) . ?
P5 Si2 2.238(2) 3_455 ?
P5 Si1 2.257(2) 1_556 ?
Si1 P2 2.1929(19) 1_554 ?
Si1 P1 2.257(2) 3_455 ?
Si1 P5 2.257(2) 1_554 ?
Si2 P4 2.1887(19) 1_655 ?
Si2 P5 2.238(2) 3 ?
P6 P3 2.2973(16) 2_664 ?
P6 La1 2.984(2) 2_664 ?
P6 La2 3.288(2) 2_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
P2 La1 P2 150.55(4) 1_554 . ?
P2 La1 P6 124.68(5) 1_554 2_665 ?
P2 La1 P6 80.57(5) . 2_665 ?
P2 La1 P3 79.91(5) 1_554 . ?
P2 La1 P3 125.34(5) . . ?
P6 La1 P3 45.19(3) 2_665 . ?
P2 La1 P4 86.15(6) 1_554 . ?
P2 La1 P4 85.93(6) . . ?
P6 La1 P4 76.30(5) 2_665 . ?
P3 La1 P4 76.48(5) . . ?
P2 La1 P5 78.70(5) 1_554 . ?
P2 La1 P5 72.34(5) . . ?
P6 La1 P5 147.74(6) 2_665 . ?
P3 La1 P5 152.16(6) . . ?
P4 La1 P5 84.49(3) . . ?
P2 La1 P4 87.83(6) 1_554 1_655 ?
P2 La1 P4 87.59(6) . 1_655 ?
P6 La1 P4 126.10(6) 2_665 1_655 ?
P3 La1 P4 125.99(6) . 1_655 ?
P4 La1 P4 155.17(4) . 1_655 ?
P5 La1 P4 70.71(3) . 1_655 ?
P2 La1 P3 136.00(5) 1_554 2_665 ?
P2 La1 P3 72.19(5) . 2_665 ?
P6 La1 P3 42.61(4) 2_665 2_665 ?
P3 La1 P3 70.95(5) . 2_665 ?
P4 La1 P3 116.81(6) . 2_665 ?
P5 La1 P3 136.63(6) . 2_665 ?
P4 La1 P3 83.67(6) 1_655 2_665 ?
P2 La1 P6 71.64(5) 1_554 . ?
P2 La1 P6 136.53(5) . . ?
P6 La1 P6 70.87(5) 2_665 . ?
P3 La1 P6 42.37(4) . . ?
P4 La1 P6 116.82(6) . . ?
P5 La1 P6 141.39(6) . . ?
P4 La1 P6 83.80(6) 1_655 . ?
P3 La1 P6 64.55(3) 2_665 . ?
P2 La1 La2 134.28(2) 1_554 1_556 ?
P2 La1 La2 49.57(2) . 1_556 ?
P6 La1 La2 89.60(4) 2_665 1_556 ?
P3 La1 La2 121.77(5) . 1_556 ?
P4 La1 La2 135.20(6) . 1_556 ?
P5 La1 La2 86.04(3) . 1_556 ?
P4 La1 La2 46.49(5) 1_655 1_556 ?
P3 La1 La2 51.74(4) 2_665 1_556 ?
P6 La1 La2 97.20(4) . 1_556 ?
P2 La1 La2 49.51(2) 1_554 . ?
P2 La1 La2 134.40(2) . . ?
P6 La1 La2 121.29(5) 2_665 . ?
P3 La1 La2 88.96(4) . . ?
P4 La1 La2 135.35(6) . . ?
P5 La1 La2 90.56(3) . . ?
P4 La1 La2 46.85(5) 1_655 . ?
P3 La1 La2 96.82(4) 2_665 . ?
P6 La1 La2 51.31(4) . . ?
La2 La1 La2 88.341(7) 1_556 . ?
P2 La1 La2 132.46(2) 1_554 1_456 ?
P2 La1 La2 48.16(2) . 1_456 ?
P6 La1 La2 52.11(5) 2_665 1_456 ?
P3 La1 La2 85.47(4) . 1_456 ?
P4 La1 La2 46.37(5) . 1_456 ?
P5 La1 La2 96.03(3) . 1_456 ?
P4 La1 La2 135.40(6) 1_655 1_456 ?
P3 La1 La2 78.01(4) 2_665 1_456 ?
P6 La1 La2 122.20(4) . 1_456 ?
La2 La1 La2 91.572(14) 1_556 1_456 ?
La2 La1 La2 173.393(9) . 1_456 ?
P4 La2 P4 145.61(4) 1_654 1_655 ?
P4 La2 P2 84.27(6) 1_654 1_654 ?
P4 La2 P2 83.68(6) 1_655 1_654 ?
P4 La2 P1 75.84(5) 1_654 . ?
P4 La2 P1 70.02(5) 1_655 . ?
P2 La2 P1 76.14(3) 1_654 . ?
P4 La2 P2 85.53(6) 1_654 1_554 ?
P4 La2 P2 84.95(6) 1_655 1_554 ?
P2 La2 P2 142.92(4) 1_654 1_554 ?
P1 La2 P2 66.80(3) . 1_554 ?
P4 La2 P3 133.90(4) 1_654 1_655 ?
P4 La2 P3 72.24(4) 1_655 1_655 ?
P2 La2 P3 73.88(6) 1_654 1_655 ?
P1 La2 P3 133.65(5) . 1_655 ?
P2 La2 P3 134.68(6) 1_554 1_655 ?
P4 La2 P6 123.11(5) 1_654 . ?
P4 La2 P6 83.39(4) 1_655 . ?
P2 La2 P6 143.98(6) 1_654 . ?
P1 La2 P6 129.37(5) . . ?
P2 La2 P6 68.66(5) 1_554 . ?
P3 La2 P6 70.18(5) 1_655 . ?
P4 La2 P6 71.97(4) 1_654 2_764 ?
P4 La2 P6 134.23(4) 1_655 2_764 ?
P2 La2 P6 74.39(5) 1_654 2_764 ?
P1 La2 P6 137.93(5) . 2_764 ?
P2 La2 P6 134.84(6) 1_554 2_764 ?
P3 La2 P6 63.31(3) 1_655 2_764 ?
P6 La2 P6 91.31(5) . 2_764 ?
P4 La2 P3 83.06(4) 1_654 2_664 ?
P4 La2 P3 123.46(4) 1_655 2_664 ?
P2 La2 P3 144.12(6) 1_654 2_664 ?
P1 La2 P3 131.99(5) . 2_664 ?
P2 La2 P3 68.99(5) 1_554 2_664 ?
P3 La2 P3 91.44(5) 1_655 2_664 ?
P6 La2 P3 40.85(3) . 2_664 ?
P6 La2 P3 69.78(5) 2_764 2_664 ?
P4 La2 La1 47.61(2) 1_654 1_554 ?
P4 La2 La1 130.98(2) 1_655 1_554 ?
P2 La2 La1 131.54(6) 1_654 1_554 ?
P1 La2 La1 85.30(3) . 1_554 ?
P2 La2 La1 46.09(5) 1_554 1_554 ?
P3 La2 La1 140.72(4) 1_655 1_554 ?
P6 La2 La1 80.81(4) . 1_554 ?
P6 La2 La1 92.34(4) 2_764 1_554 ?
P3 La2 La1 49.90(4) 2_664 1_554 ?
P4 La2 La1 131.04(2) 1_654 . ?
P4 La2 La1 47.47(2) 1_655 . ?
P2 La2 La1 130.83(6) 1_654 . ?
P1 La2 La1 81.13(3) . . ?
P2 La2 La1 45.57(5) 1_554 . ?
P3 La2 La1 92.65(4) 1_655 . ?
P6 La2 La1 50.21(4) . . ?
P6 La2 La1 140.88(4) 2_764 . ?
P3 La2 La1 81.27(4) 2_664 . ?
La1 La2 La1 88.341(7) 1_554 . ?
P4 La2 La1 46.59(2) 1_654 1_654 ?
P4 La2 La1 129.69(2) 1_655 1_654 ?
P2 La2 La1 46.03(6) 1_654 1_654 ?
P1 La2 La1 92.28(3) . 1_654 ?
P2 La2 La1 131.85(6) 1_554 1_654 ?
P3 La2 La1 91.60(4) 1_655 1_654 ?
P6 La2 La1 136.26(4) . 1_654 ?
P6 La2 La1 45.73(4) 2_764 1_654 ?
P3 La2 La1 103.69(4) 2_664 1_654 ?
La1 La2 La1 91.572(14) 1_554 1_654 ?
La1 La2 La1 173.391(9) . 1_654 ?
Si1 P1 Si2 100.89(9) . . ?
Si1 P1 Si1 107.11(8) . 3 ?
Si2 P1 Si1 110.95(10) . 3 ?
Si1 P1 La2 92.41(6) . . ?
Si2 P1 La2 89.75(7) . . ?
Si1 P1 La2 147.51(8) 3 . ?
Si1 P2 La1 116.22(11) 1_556 1_556 ?
Si1 P2 La1 91.58(10) 1_556 . ?
La1 P2 La1 150.55(4) 1_556 . ?
Si1 P2 La2 123.50(6) 1_556 1_456 ?
La1 P2 La2 86.42(6) 1_556 1_456 ?
La1 P2 La2 85.81(6) . 1_456 ?
Si1 P2 La2 92.46(5) 1_556 1_556 ?
La1 P2 La2 84.92(5) 1_556 1_556 ?
La1 P2 La2 84.33(5) . 1_556 ?
La2 P2 La2 142.92(4) 1_456 1_556 ?
P6 P3 P6 104.71(12) . 2_665 ?
P6 P3 La1 74.44(5) . . ?
P6 P3 La1 67.14(10) 2_665 . ?
P6 P3 La1 63.26(5) . 2_664 ?
P6 P3 La1 121.86(14) 2_665 2_664 ?
La1 P3 La1 137.69(8) . 2_664 ?
P6 P3 La2 113.79(6) . 1_455 ?
P6 P3 La2 121.50(13) 2_665 1_455 ?
La1 P3 La2 82.48(6) . 1_455 ?
La1 P3 La2 114.40(6) 2_664 1_455 ?
P6 P3 La2 130.35(6) . 2_665 ?
P6 P3 La2 69.23(11) 2_665 2_665 ?
La1 P3 La2 134.36(7) . 2_665 ?
La1 P3 La2 78.35(5) 2_664 2_665 ?
La2 P3 La2 110.05(7) 1_455 2_665 ?
Si2 P4 La2 119.30(11) 1_455 1_456 ?
Si2 P4 La1 115.08(6) 1_455 . ?
La2 P4 La1 87.04(5) 1_456 . ?
Si2 P4 La2 93.83(10) 1_455 1_455 ?
La2 P4 La2 145.61(4) 1_456 1_455 ?
La1 P4 La2 86.81(5) . 1_455 ?
Si2 P4 La1 89.03(5) 1_455 1_455 ?
La2 P4 La1 85.90(5) 1_456 1_455 ?
La1 P4 La1 155.18(4) . 1_455 ?
La2 P4 La1 85.68(5) 1_455 1_455 ?
Si2 P5 Si2 112.26(8) . 3_455 ?
Si2 P5 Si1 101.88(8) . 1_556 ?
Si2 P5 Si1 112.79(9) 3_455 1_556 ?
Si2 P5 La1 88.74(6) . . ?
Si2 P5 La1 144.28(8) 3_455 . ?
Si1 P5 La1 89.08(6) 1_556 . ?
P2 Si1 P1 102.72(8) 1_554 . ?
P2 Si1 P1 133.32(10) 1_554 3_455 ?
P1 Si1 P1 104.42(8) . 3_455 ?
P2 Si1 P5 105.61(11) 1_554 1_554 ?
P1 Si1 P5 110.10(9) . 1_554 ?
P1 Si1 P5 99.73(9) 3_455 1_554 ?
P4 Si2 P5 105.37(8) 1_655 . ?
P4 Si2 P5 133.61(10) 1_655 3 ?
P5 Si2 P5 99.41(8) . 3 ?
P4 Si2 P1 105.07(11) 1_655 . ?
P5 Si2 P1 111.21(9) . . ?
P5 Si2 P1 101.45(9) 3 . ?
P3 P6 P3 104.62(12) . 2_664 ?
P3 P6 La1 74.13(6) . 2_664 ?
P3 P6 La1 67.66(10) 2_664 2_664 ?
P3 P6 La1 63.19(5) . . ?
P3 P6 La1 122.69(14) 2_664 . ?
La1 P6 La1 137.32(8) 2_664 . ?
P3 P6 La2 130.36(6) . . ?
P3 P6 La2 69.92(11) 2_664 . ?
La1 P6 La2 135.51(7) 2_664 . ?
La1 P6 La2 78.48(5) . . ?
P3 P6 La2 113.48(6) . 2_765 ?
P3 P6 La2 121.81(13) 2_664 2_765 ?
La1 P6 La2 82.16(6) 2_664 2_765 ?
La1 P6 La2 113.41(6) . 2_765 ?
La2 P6 La2 109.98(7) . 2_765 ?

_refine_diff_density_max         0.749
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.174



####################################################################### 
# 
# 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_CeSiP3_Aea2
_database_code_depnum_ccdc_archive 'CCDC 2051284'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-04-09 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            'Ce P3 Si'
_chemical_formula_weight         261.12

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_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, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'

_cell_length_a                   5.8961(3)
_cell_length_b                   25.0987(11)
_cell_length_c                   5.7747(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     854.57(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    13061
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.059
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    11.833
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13061
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.818
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             979
_reflns_number_gt                894
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+12.9120P] 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       0.0022(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         979
_refine_ls_number_parameters     59
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_restrained_S_all      1.149
_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_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
Ce1 Ce 0.49976(8) 0.40822(2) 0.6631(3) 0.0117(2) Uani 1 1 d . . . . .
P11 P 0.4473(5) 0.21321(9) 0.1319(5) 0.0054(7) Uani 0.887(4) 1 d . . P . .
P12 P 0.434(5) 0.2863(8) 0.644(6) 0.0054(7) Uani 0.113(4) 1 d . . P . .
Si11 Si 0.5845(5) 0.29276(10) 0.2420(7) 0.0046(6) Uani 0.887(4) 1 d . . P . .
Si12 Si 0.585(4) 0.2083(8) -0.238(5) 0.0046(6) Uani 0.113(4) 1 d . . P . .
P2 P 0.0041(4) 0.37571(7) 0.6580(9) 0.0060(4) Uani 1 1 d . . . . .
P31 P 0.327(2) 0.4997(3) 0.9870(18) 0.0142(12) Uiso 0.327(9) 1 d . . P . .
P32 P 0.230(2) 0.4997(3) 0.3672(18) 0.0142(12) Uiso 0.405(16) 1 d . . P . .
P33 P 0.191(3) 0.5001(4) 0.939(3) 0.0142(12) Uiso 0.263(14) 1 d . . P . .


_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
Ce1 P33 2.872(15) 7_554 ?
Ce1 P33 2.874(15) 8_544 ?
Ce1 P32 2.916(10) 8_545 ?
Ce1 P32 2.928(10) 7 ?
Ce1 P2 2.972(5) 8_545 ?
Ce1 P2 3.029(5) 8_544 ?
Ce1 P2 3.035(2) . ?
Ce1 P11 3.069(2) 6_655 ?
Ce1 P2 3.084(2) 1_655 ?
Ce1 P12 3.086(19) . ?
Ce1 P31 3.132(10) . ?
Ce1 P31 3.144(10) 2_665 ?
P11 P12 0.70(3) 6_654 ?
P11 Si12 2.12(2) 6_655 ?
P11 Si11 2.236(4) 3_455 ?
P11 Si11 2.246(4) . ?
P11 Si11 2.264(4) 6_654 ?
P11 Si12 2.29(3) . ?
P12 Si11 2.07(2) 6_655 ?
P12 Si12 2.17(3) 3_456 ?
P12 Si12 2.21(3) 6_655 ?
P12 Si12 2.26(3) 1_556 ?
P12 Si11 2.49(4) . ?
Si11 Si12 1.01(2) 6_655 ?
Si11 P2 2.201(4) 8_544 ?
Si12 P2 2.24(2) 3_554 ?
P31 P32 0.769(14) 8_545 ?
P31 P33 0.85(2) . ?
P31 P31 2.04(2) 2_665 ?
P31 P32 2.268(12) 1_556 ?
P31 P32 2.477(12) 7 ?
P31 P33 2.61(2) 8_545 ?
P32 P33 0.622(13) 8_544 ?
P32 P33 2.486(14) 1_554 ?
P33 P33 2.25(4) 2_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
P33 Ce1 P33 46.1(7) 7_554 8_544 ?
P33 Ce1 P32 74.6(3) 7_554 8_545 ?
P33 Ce1 P32 50.8(3) 8_544 8_545 ?
P33 Ce1 P32 50.8(3) 7_554 7 ?
P33 Ce1 P32 74.3(3) 8_544 7 ?
P32 Ce1 P32 55.4(4) 8_545 7 ?
P33 Ce1 P2 131.1(3) 7_554 8_545 ?
P33 Ce1 P2 130.6(3) 8_544 8_545 ?
P32 Ce1 P2 79.9(2) 8_545 8_545 ?
P32 Ce1 P2 80.4(2) 7 8_545 ?
P33 Ce1 P2 77.5(3) 7_554 8_544 ?
P33 Ce1 P2 77.2(3) 8_544 8_544 ?
P32 Ce1 P2 126.72(19) 8_545 8_544 ?
P32 Ce1 P2 127.13(19) 7 8_544 ?
P2 Ce1 P2 148.43(7) 8_545 8_544 ?
P33 Ce1 P2 126.1(3) 7_554 . ?
P33 Ce1 P2 80.5(3) 8_544 . ?
P32 Ce1 P2 76.6(2) 8_545 . ?
P32 Ce1 P2 131.5(2) 7 . ?
P2 Ce1 P2 85.88(10) 8_545 . ?
P2 Ce1 P2 84.90(9) 8_544 . ?
P33 Ce1 P11 136.8(4) 7_554 6_655 ?
P33 Ce1 P11 144.1(4) 8_544 6_655 ?
P32 Ce1 P11 148.6(2) 8_545 6_655 ?
P32 Ce1 P11 139.5(2) 7 6_655 ?
P2 Ce1 P11 77.56(9) 8_545 6_655 ?
P2 Ce1 P11 71.14(9) 8_544 6_655 ?
P2 Ce1 P11 80.24(7) . 6_655 ?
P33 Ce1 P2 80.2(3) 7_554 1_655 ?
P33 Ce1 P2 125.8(3) 8_544 1_655 ?
P32 Ce1 P2 131.4(2) 8_545 1_655 ?
P32 Ce1 P2 76.4(2) 7 1_655 ?
P2 Ce1 P2 86.78(10) 8_545 1_655 ?
P2 Ce1 P2 85.80(10) 8_544 1_655 ?
P2 Ce1 P2 149.04(7) . 1_655 ?
P11 Ce1 P2 68.81(7) 6_655 1_655 ?
P33 Ce1 P12 145.8(6) 7_554 . ?
P33 Ce1 P12 136.9(7) 8_544 . ?
P32 Ce1 P12 137.5(6) 8_545 . ?
P32 Ce1 P12 148.8(6) 7 . ?
P2 Ce1 P12 76.2(6) 8_545 . ?
P2 Ce1 P12 72.4(6) 8_544 . ?
P2 Ce1 P12 67.2(5) . . ?
P11 Ce1 P12 13.1(5) 6_655 . ?
P2 Ce1 P12 81.9(5) 1_655 . ?
P33 Ce1 P31 79.0(4) 7_554 . ?
P33 Ce1 P31 63.5(4) 8_544 . ?
P32 Ce1 P31 14.0(3) 8_545 . ?
P32 Ce1 P31 48.1(2) 7 . ?
P2 Ce1 P31 67.95(18) 8_545 . ?
P2 Ce1 P31 140.37(19) 8_544 . ?
P2 Ce1 P31 83.6(2) . . ?
P11 Ce1 P31 142.8(2) 6_655 . ?
P2 Ce1 P31 120.9(2) 1_655 . ?
P12 Ce1 P31 135.0(6) . . ?
P33 Ce1 P31 63.4(4) 7_554 2_665 ?
P33 Ce1 P31 78.8(4) 8_544 2_665 ?
P32 Ce1 P31 48.1(2) 8_545 2_665 ?
P32 Ce1 P31 14.0(3) 7 2_665 ?
P2 Ce1 P31 68.42(18) 8_545 2_665 ?
P2 Ce1 P31 140.66(19) 8_544 2_665 ?
P2 Ce1 P31 121.1(2) . 2_665 ?
P11 Ce1 P31 137.0(2) 6_655 2_665 ?
P2 Ce1 P31 83.5(2) 1_655 2_665 ?
P12 Ce1 P31 142.3(7) . 2_665 ?
P31 Ce1 P31 38.0(4) . 2_665 ?
P12 P11 Si12 92(2) 6_654 6_655 ?
P12 P11 Si11 158(3) 6_654 3_455 ?
Si12 P11 Si11 82.9(6) 6_655 3_455 ?
P12 P11 Si11 66.4(17) 6_654 . ?
Si12 P11 Si11 26.5(6) 6_655 . ?
Si11 P11 Si11 108.88(14) 3_455 . ?
P12 P11 Si11 100(3) 6_654 6_654 ?
Si12 P11 Si11 114.0(8) 6_655 6_654 ?
Si11 P11 Si11 101.49(14) 3_455 6_654 ?
Si11 P11 Si11 111.72(15) . 6_654 ?
P12 P11 Si12 75(3) 6_654 . ?
Si12 P11 Si12 114.3(8) 6_655 . ?
Si11 P11 Si12 126.9(6) 3_455 . ?
Si11 P11 Si12 100.6(5) . . ?
Si11 P11 Si12 25.5(6) 6_654 . ?
P12 P11 Ce1 84.8(16) 6_654 6_654 ?
Si12 P11 Ce1 155.9(8) 6_655 6_654 ?
Si11 P11 Ce1 90.81(11) 3_455 6_654 ?
Si11 P11 Ce1 146.05(14) . 6_654 ?
Si11 P11 Ce1 90.06(12) 6_654 6_654 ?
Si12 P11 Ce1 88.0(5) . 6_654 ?
P11 P12 Si11 95(2) 6_655 6_655 ?
P11 P12 Si12 166(3) 6_655 3_456 ?
Si11 P12 Si12 85.6(10) 6_655 3_456 ?
P11 P12 Si12 87(3) 6_655 6_655 ?
Si11 P12 Si12 109.2(14) 6_655 6_655 ?
Si12 P12 Si12 105.1(13) 3_456 6_655 ?
P11 P12 Si12 70(2) 6_655 1_556 ?
Si11 P12 Si12 26.5(6) 6_655 1_556 ?
Si12 P12 Si12 109.5(11) 3_456 1_556 ?
Si12 P12 Si12 111.9(11) 6_655 1_556 ?
P11 P12 Si11 63(3) 6_655 . ?
Si11 P12 Si11 109.7(12) 6_655 . ?
Si12 P12 Si11 128.8(14) 3_456 . ?
Si12 P12 Si11 23.8(7) 6_655 . ?
Si12 P12 Si11 101.3(10) 1_556 . ?
P11 P12 Ce1 82.1(16) 6_655 . ?
Si11 P12 Ce1 161.5(17) 6_655 . ?
Si12 P12 Ce1 92.7(9) 3_456 . ?
Si12 P12 Ce1 89.0(9) 6_655 . ?
Si12 P12 Ce1 143.1(13) 1_556 . ?
Si11 P12 Ce1 85.7(7) . . ?
Si12 Si11 P12 87.3(15) 6_655 6_654 ?
Si12 Si11 P2 79.3(12) 6_655 8_544 ?
P12 Si11 P2 146.7(10) 6_654 8_544 ?
Si12 Si11 P11 168.6(17) 6_655 3 ?
P12 Si11 P11 84.7(8) 6_654 3 ?
P2 Si11 P11 103.17(15) 8_544 3 ?
Si12 Si11 P11 69.5(13) 6_655 . ?
P12 Si11 P11 18.2(7) 6_654 . ?
P2 Si11 P11 133.9(2) 8_544 . ?
P11 Si11 P11 101.80(13) 3 . ?
Si12 Si11 P11 78.7(18) 6_655 6_655 ?
P12 Si11 P11 101.8(10) 6_654 6_655 ?
P2 Si11 P11 105.2(2) 8_544 6_655 ?
P11 Si11 P11 110.94(15) 3 6_655 ?
P11 Si11 P11 101.11(13) . 6_655 ?
Si12 Si11 P12 62.6(18) 6_655 . ?
P12 Si11 P12 100.1(10) 6_654 . ?
P2 Si11 P12 100.5(5) 8_544 . ?
P11 Si11 P12 127.0(7) 3 . ?
P11 Si11 P12 94.4(5) . . ?
P11 Si11 P12 16.2(7) 6_655 . ?
Si11 Si12 P11 84.0(14) 6_654 6_654 ?
Si11 Si12 P12 155(2) 6_654 3_554 ?
P11 Si12 P12 85.2(10) 6_654 3_554 ?
Si11 Si12 P12 94(2) 6_654 6_654 ?
P11 Si12 P12 107.0(12) 6_654 6_654 ?
P12 Si12 P12 110.9(12) 3_554 6_654 ?
Si11 Si12 P2 74.5(12) 6_654 3_554 ?
P11 Si12 P2 139.6(14) 6_654 3_554 ?
P12 Si12 P2 100.1(10) 3_554 3_554 ?
P12 Si12 P2 108.2(11) 6_654 3_554 ?
Si11 Si12 P12 66.2(14) 6_654 1_554 ?
P11 Si12 P12 18.2(6) 6_654 1_554 ?
P12 Si12 P12 103.1(11) 3_554 1_554 ?
P12 Si12 P12 103.2(11) 6_654 1_554 ?
P2 Si12 P12 130.6(12) 3_554 1_554 ?
Si11 Si12 P11 75.8(17) 6_654 . ?
P11 Si12 P11 104.4(10) 6_654 . ?
P12 Si12 P11 128.7(12) 3_554 . ?
P12 Si12 P11 17.9(7) 6_654 . ?
P2 Si12 P11 102.9(9) 3_554 . ?
P12 Si12 P11 95.4(10) 1_554 . ?
Si11 P2 Si12 26.2(6) 8_545 3_456 ?
Si11 P2 Ce1 118.0(2) 8_545 8_544 ?
Si12 P2 Ce1 121.1(7) 3_456 8_544 ?
Si11 P2 Ce1 92.3(2) 8_545 8_545 ?
Si12 P2 Ce1 89.9(7) 3_456 8_545 ?
Ce1 P2 Ce1 148.42(7) 8_544 8_545 ?
Si11 P2 Ce1 118.74(12) 8_545 . ?
Si12 P2 Ce1 92.6(6) 3_456 . ?
Ce1 P2 Ce1 86.72(10) 8_544 . ?
Ce1 P2 Ce1 85.73(9) 8_545 . ?
Si11 P2 Ce1 91.11(10) 8_545 1_455 ?
Si12 P2 Ce1 116.8(6) 3_456 1_455 ?
Ce1 P2 Ce1 85.94(10) 8_544 1_455 ?
Ce1 P2 Ce1 84.97(9) 8_545 1_455 ?
Ce1 P2 Ce1 149.04(7) . 1_455 ?
P32 P31 P33 44.8(13) 8_545 . ?
P32 P31 P31 115.9(15) 8_545 2_665 ?
P33 P31 P31 160.7(17) . 2_665 ?
P32 P31 P32 139.5(14) 8_545 1_556 ?
P33 P31 P32 94.7(15) . 1_556 ?
P31 P31 P32 104.5(4) 2_665 1_556 ?
P32 P31 P32 99.7(16) 8_545 7 ?
P33 P31 P32 144.5(19) . 7 ?
P31 P31 P32 16.2(3) 2_665 7 ?
P32 P31 P32 120.8(7) 1_556 7 ?
P32 P31 P33 151.8(15) 8_545 8_545 ?
P33 P31 P33 106.9(16) . 8_545 ?
P31 P31 P33 92.3(5) 2_665 8_545 ?
P32 P31 P33 12.3(3) 1_556 8_545 ?
P32 P31 P33 108.5(7) 7 8_545 ?
P32 P31 Ce1 66.8(11) 8_545 . ?
P33 P31 Ce1 96.8(13) . . ?
P31 P31 Ce1 71.3(4) 2_665 . ?
P32 P31 Ce1 131.3(4) 1_556 . ?
P32 P31 Ce1 61.6(3) 7 . ?
P33 P31 Ce1 127.8(4) 8_545 . ?
P32 P31 Ce1 66.8(11) 8_545 2_665 ?
P33 P31 Ce1 95.9(13) . 2_665 ?
P31 P31 Ce1 70.7(4) 2_665 2_665 ?
P32 P31 Ce1 131.1(4) 1_556 2_665 ?
P32 P31 Ce1 61.1(3) 7 2_665 ?
P33 P31 Ce1 127.2(4) 8_545 2_665 ?
Ce1 P31 Ce1 94.5(3) . 2_665 ?
P32 P31 Ce1 91.4(12) 8_545 8_545 ?
P33 P31 Ce1 62.6(12) . 8_545 ?
P31 P31 Ce1 127.9(5) 2_665 8_545 ?
P32 P31 Ce1 62.4(3) 1_556 8_545 ?
P32 P31 Ce1 132.7(3) 7 8_545 ?
P33 P31 Ce1 70.0(4) 8_545 8_545 ?
Ce1 P31 Ce1 81.8(2) . 8_545 ?
Ce1 P31 Ce1 157.3(4) 2_665 8_545 ?
P32 P31 Ce1 91.2(13) 8_545 7_455 ?
P33 P31 Ce1 61.6(12) . 7_455 ?
P31 P31 Ce1 127.0(5) 2_665 7_455 ?
P32 P31 Ce1 62.4(3) 1_556 7_455 ?
P32 P31 Ce1 131.9(3) 7 7_455 ?
P33 P31 Ce1 69.7(4) 8_545 7_455 ?
Ce1 P31 Ce1 157.2(4) . 7_455 ?
Ce1 P31 Ce1 81.6(2) 2_665 7_455 ?
Ce1 P31 Ce1 93.2(3) 8_545 7_455 ?
P33 P32 P31 74.4(17) 8_544 8_544 ?
P33 P32 P31 117.0(17) 8_544 1_554 ?
P31 P32 P31 168.6(16) 8_544 1_554 ?
P33 P32 P31 122.2(16) 8_544 7_454 ?
P31 P32 P31 47.8(14) 8_544 7_454 ?
P31 P32 P31 120.8(7) 1_554 7_454 ?
P33 P32 P33 136.9(17) 8_544 1_554 ?
P31 P32 P33 149(2) 8_544 1_554 ?
P31 P32 P33 19.9(5) 1_554 1_554 ?
P31 P32 P33 100.9(9) 7_454 1_554 ?
P33 P32 Ce1 128.8(13) 8_544 8_544 ?
P31 P32 Ce1 99.1(12) 8_544 8_544 ?
P31 P32 Ce1 74.1(4) 1_554 8_544 ?
P31 P32 Ce1 70.8(3) 7_454 8_544 ?
P33 P32 Ce1 63.7(5) 1_554 8_544 ?
P33 P32 Ce1 127.1(13) 8_544 7_454 ?
P31 P32 Ce1 99.2(12) 8_544 7_454 ?
P31 P32 Ce1 74.2(4) 1_554 7_454 ?
P31 P32 Ce1 70.3(3) 7_454 7_454 ?
P33 P32 Ce1 63.5(5) 1_554 7_454 ?
Ce1 P32 Ce1 104.1(4) 8_544 7_454 ?
P33 P32 Ce1 45.6(11) 8_544 . ?
P31 P32 Ce1 75.1(11) 8_544 . ?
P31 P32 Ce1 112.5(4) 1_554 . ?
P31 P32 Ce1 108.9(3) 7_454 . ?
P33 P32 Ce1 124.6(4) 1_554 . ?
Ce1 P32 Ce1 83.34(17) 8_544 . ?
Ce1 P32 Ce1 171.4(4) 7_454 . ?
P33 P32 Ce1 44.1(11) 8_544 2_665 ?
P31 P32 Ce1 75.2(12) 8_544 2_665 ?
P31 P32 Ce1 112.5(4) 1_554 2_665 ?
P31 P32 Ce1 108.4(3) 7_454 2_665 ?
P33 P32 Ce1 124.1(4) 1_554 2_665 ?
Ce1 P32 Ce1 171.7(4) 8_544 2_665 ?
Ce1 P32 Ce1 83.08(17) 7_454 2_665 ?
Ce1 P32 Ce1 89.2(3) . 2_665 ?
P32 P33 P31 60.8(17) 8_545 . ?
P32 P33 P33 138.4(16) 8_545 2_565 ?
P31 P33 P33 160.8(17) . 2_565 ?
P32 P33 P32 126.2(18) 8_545 1_556 ?
P31 P33 P32 65.4(14) . 1_556 ?
P33 P33 P32 95.4(7) 2_565 1_556 ?
P32 P33 P31 50.7(15) 8_545 8_544 ?
P31 P33 P31 111.5(19) . 8_544 ?
P33 P33 P31 87.7(5) 2_565 8_544 ?
P32 P33 P31 176.9(11) 1_556 8_544 ?
P32 P33 Ce1 127.2(13) 8_545 7_455 ?
P31 P33 Ce1 103.4(12) . 7_455 ?
P33 P33 Ce1 67.0(5) 2_565 7_455 ?
P32 P33 Ce1 65.8(5) 1_556 7_455 ?
P31 P33 Ce1 116.0(5) 8_544 7_455 ?
P32 P33 Ce1 125.5(13) 8_545 8_545 ?
P31 P33 Ce1 102.2(12) . 8_545 ?
P33 P33 Ce1 66.9(5) 2_565 8_545 ?
P32 P33 Ce1 65.4(5) 1_556 8_545 ?
P31 P33 Ce1 115.6(5) 8_544 8_545 ?
Ce1 P33 Ce1 106.6(7) 7_455 8_545 ?
P32 P33 Ce1 44.4(11) 8_545 2_665 ?
P31 P33 Ce1 69.5(13) . 2_665 ?
P33 P33 Ce1 123.2(5) 2_565 2_665 ?
P32 P33 Ce1 115.2(5) 1_556 2_665 ?
P31 P33 Ce1 63.2(4) 8_544 2_665 ?
Ce1 P33 Ce1 82.9(2) 7_455 2_665 ?
Ce1 P33 Ce1 168.9(6) 8_545 2_665 ?
P32 P33 Ce1 42.8(11) 8_545 . ?
P31 P33 Ce1 68.5(13) . . ?
P33 P33 Ce1 122.9(5) 2_565 . ?
P32 P33 Ce1 114.9(5) 1_556 . ?
P31 P33 Ce1 62.8(4) 8_544 . ?
Ce1 P33 Ce1 169.1(6) 7_455 . ?
Ce1 P33 Ce1 82.8(2) 8_545 . ?
Ce1 P33 Ce1 87.2(5) 2_665 . ?

_refine_diff_density_max         1.226
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.203



####################################################################### 
# 
# 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_CeSiP3_Pna21
_database_code_depnum_ccdc_archive 'CCDC 2051285'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-04-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        CeSiP3(Pna21)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ce P3 Si'
_chemical_formula_weight         261.12

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -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, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   5.8633(3)
_cell_length_b                   25.3141(11)
_cell_length_c                   5.7097(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     847.46(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7663
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      27.51

_exptl_crystal_description       bar
_exptl_crystal_colour            silver
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.093
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.118
_exptl_absorpt_coefficient_mu    11.932
_shelx_estimated_absorpt_T_min   0.145
_shelx_estimated_absorpt_T_max   0.333
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_T_max  1.00
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Venture area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7663
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.567
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1930
_reflns_number_gt                1923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0069P)²+1.3923P] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00311(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.224(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1930
_refine_ls_number_parameters     93
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0138
_refine_ls_wR_factor_ref         0.0349
_refine_ls_wR_factor_gt          0.0347
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_restrained_S_all      1.318
_refine_ls_shift/su_max          0.002
_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
Ce1 Ce 0.52722(4) 0.40210(2) 0.25039(7) 0.00530(8) Uani 1 1 d . . . . .
Ce2 Ce 1.02587(4) 0.41112(2) 0.74941(8) 0.00619(8) Uani 1 1 d . . . . .
P1 P 0.51929(17) 0.37279(4) 0.7531(5) 0.00696(19) Uani 1 1 d . . . . .
P2 P 0.03069(17) 0.37665(4) 0.2522(4) 0.00653(19) Uani 1 1 d . . . . .
P3 P 0.5846(2) 0.28422(4) 0.2782(3) 0.0056(2) Uani 1 1 d . . . . .
P4 P 0.98308(19) 0.28914(5) 0.7756(3) 0.0064(3) Uani 1 1 d . . . . .
P5 P 0.3136(4) 0.49773(8) 0.0449(3) 0.0083(3) Uani 1 1 d . . . . .
Si1 Si 0.6173(2) 0.29115(5) 0.6701(3) 0.0056(3) Uani 1 1 d . . . . .
Si2 Si -0.0533(2) 0.29447(5) 0.1670(3) 0.0056(3) Uani 1 1 d . . . . .
P6 P 0.3128(4) 0.49796(7) 0.4478(3) 0.0091(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
Ce1 P1 2.935(3) 1_554 ?
Ce1 P6 2.956(2) . ?
Ce1 P1 2.965(3) . ?
Ce1 P5 2.968(2) . ?
Ce1 P2 2.9818(10) . ?
Ce1 P3 3.0071(11) . ?
Ce1 P2 3.0215(10) 1_655 ?
Ce1 P5 3.1823(19) 2_665 ?
Ce1 P6 3.2038(18) 2_664 ?
Ce1 Ce2 4.0888(5) . ?
Ce1 Ce2 4.0966(4) 1_554 ?
Ce1 Ce2 4.1002(4) 1_455 ?
Ce2 P2 2.970(2) 1_655 ?
Ce2 P2 3.000(2) 1_656 ?
Ce2 P1 3.0516(10) 1_655 ?
Ce2 P4 3.1017(12) . ?
Ce2 P1 3.1248(10) . ?
Ce2 P5 3.240(2) 1_656 ?
Ce2 P6 3.244(2) 2_665 ?
Ce2 P6 3.260(2) 1_655 ?
Ce2 P5 3.264(2) 2_665 ?
Ce2 Ce1 4.0966(4) 1_556 ?
Ce2 Ce1 4.1002(4) 1_655 ?
P1 Si1 2.1968(16) . ?
P1 Ce1 2.935(3) 1_556 ?
P1 Ce2 3.0515(10) 1_455 ?
P2 Si2 2.1923(17) . ?
P2 Ce2 2.970(2) 1_455 ?
P2 Ce2 3.000(2) 1_454 ?
P2 Ce1 3.0215(10) 1_455 ?
P3 Si2 2.2313(18) 1_655 ?
P3 Si2 2.2417(17) 3 ?
P3 Si1 2.2527(19) . ?
P4 Si1 2.2280(19) . ?
P4 Si2 2.249(2) 1_656 ?
P4 Si1 2.2612(17) 3 ?
P5 P6 2.2619(14) 2_664 ?
P5 P6 2.3008(14) . ?
P5 Ce1 3.1822(19) 2_664 ?
P5 Ce2 3.240(2) 1_454 ?
P5 Ce2 3.264(2) 2_664 ?
Si1 P4 2.2612(17) 3_455 ?
Si2 P3 2.2313(18) 1_455 ?
Si2 P3 2.2417(17) 3_455 ?
Si2 P4 2.249(2) 1_454 ?
P6 P5 2.2618(14) 2_665 ?
P6 Ce1 3.2038(18) 2_665 ?
P6 Ce2 3.244(2) 2_664 ?
P6 Ce2 3.260(2) 1_455 ?

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
P1 Ce1 P6 124.73(4) 1_554 . ?
P1 Ce1 P1 150.81(4) 1_554 . ?
P6 Ce1 P1 80.19(4) . . ?
P1 Ce1 P5 79.46(4) 1_554 . ?
P6 Ce1 P5 45.71(3) . . ?
P1 Ce1 P5 125.47(4) . . ?
P1 Ce1 P2 86.17(5) 1_554 . ?
P6 Ce1 P2 76.16(5) . . ?
P1 Ce1 P2 85.83(5) . . ?
P5 Ce1 P2 76.44(5) . . ?
P1 Ce1 P3 78.58(4) 1_554 . ?
P6 Ce1 P3 147.35(5) . . ?
P1 Ce1 P3 72.68(4) . . ?
P5 Ce1 P3 151.36(5) . . ?
P2 Ce1 P3 83.95(3) . . ?
P1 Ce1 P2 87.98(5) 1_554 1_655 ?
P6 Ce1 P2 126.10(5) . 1_655 ?
P1 Ce1 P2 87.64(5) . 1_655 ?
P5 Ce1 P2 125.98(5) . 1_655 ?
P2 Ce1 P2 155.21(4) . 1_655 ?
P3 Ce1 P2 71.27(3) . 1_655 ?
P1 Ce1 P5 135.82(4) 1_554 2_665 ?
P6 Ce1 P5 43.04(4) . 2_665 ?
P1 Ce1 P5 72.09(4) . 2_665 ?
P5 Ce1 P5 71.49(4) . 2_665 ?
P2 Ce1 P5 117.17(5) . 2_665 ?
P3 Ce1 P5 136.88(5) . 2_665 ?
P2 Ce1 P5 83.21(5) 1_655 2_665 ?
P1 Ce1 P6 71.50(4) 1_554 2_664 ?
P6 Ce1 P6 71.45(4) . 2_664 ?
P1 Ce1 P6 136.40(4) . 2_664 ?
P5 Ce1 P6 42.79(3) . 2_664 ?
P2 Ce1 P6 117.28(5) . 2_664 ?
P3 Ce1 P6 141.20(5) . 2_664 ?
P2 Ce1 P6 83.35(5) 1_655 2_664 ?
P5 Ce1 P6 64.52(3) 2_665 2_664 ?
P1 Ce1 Ce2 134.39(2) 1_554 . ?
P6 Ce1 Ce2 89.57(4) . . ?
P1 Ce1 Ce2 49.50(2) . . ?
P5 Ce1 Ce2 122.12(4) . . ?
P2 Ce1 Ce2 135.06(5) . . ?
P3 Ce1 Ce2 86.48(3) . . ?
P2 Ce1 Ce2 46.45(4) 1_655 . ?
P5 Ce1 Ce2 51.51(4) 2_665 . ?
P6 Ce1 Ce2 97.02(4) 2_664 . ?
P1 Ce1 Ce2 49.45(2) 1_554 1_554 ?
P6 Ce1 Ce2 121.60(4) . 1_554 ?
P1 Ce1 Ce2 134.51(2) . 1_554 ?
P5 Ce1 Ce2 88.83(4) . 1_554 ?
P2 Ce1 Ce2 135.34(5) . 1_554 ?
P3 Ce1 Ce2 90.71(3) . 1_554 ?
P2 Ce1 Ce2 46.92(5) 1_655 1_554 ?
P5 Ce1 Ce2 96.62(4) 2_665 1_554 ?
P6 Ce1 Ce2 50.99(4) 2_664 1_554 ?
Ce2 Ce1 Ce2 88.460(7) . 1_554 ?
P1 Ce1 Ce2 132.45(2) 1_554 1_455 ?
P6 Ce1 Ce2 52.01(4) . 1_455 ?
P1 Ce1 Ce2 47.93(2) . 1_455 ?
P5 Ce1 Ce2 85.80(4) . 1_455 ?
P2 Ce1 Ce2 46.34(5) . 1_455 ?
P3 Ce1 Ce2 95.67(3) . 1_455 ?
P2 Ce1 Ce2 135.24(5) 1_655 1_455 ?
P5 Ce1 Ce2 78.39(4) 2_665 1_455 ?
P6 Ce1 Ce2 122.73(4) 2_664 1_455 ?
Ce2 Ce1 Ce2 91.449(12) . 1_455 ?
Ce2 Ce1 Ce2 173.606(8) 1_554 1_455 ?
P2 Ce2 P2 145.99(4) 1_655 1_656 ?
P2 Ce2 P1 84.50(5) 1_655 1_655 ?
P2 Ce2 P1 83.80(5) 1_656 1_655 ?
P2 Ce2 P4 75.78(4) 1_655 . ?
P2 Ce2 P4 70.44(4) 1_656 . ?
P1 Ce2 P4 76.10(3) 1_655 . ?
P2 Ce2 P1 85.66(5) 1_655 . ?
P2 Ce2 P1 84.96(5) 1_656 . ?
P1 Ce2 P1 143.36(4) 1_655 . ?
P4 Ce2 P1 67.27(3) . . ?
P2 Ce2 P5 133.74(4) 1_655 1_656 ?
P2 Ce2 P5 72.17(4) 1_656 1_656 ?
P1 Ce2 P5 73.61(5) 1_655 1_656 ?
P4 Ce2 P5 133.68(5) . 1_656 ?
P1 Ce2 P5 134.55(5) . 1_656 ?
P2 Ce2 P6 123.23(4) 1_655 2_665 ?
P2 Ce2 P6 82.99(4) 1_656 2_665 ?
P1 Ce2 P6 143.47(5) 1_655 2_665 ?
P4 Ce2 P6 129.79(4) . 2_665 ?
P1 Ce2 P6 68.66(5) . 2_665 ?
P5 Ce2 P6 69.93(4) 1_656 2_665 ?
P2 Ce2 P6 71.84(4) 1_655 1_655 ?
P2 Ce2 P6 134.15(4) 1_656 1_655 ?
P1 Ce2 P6 74.27(5) 1_655 1_655 ?
P4 Ce2 P6 137.60(5) . 1_655 ?
P1 Ce2 P6 134.71(5) . 1_655 ?
P5 Ce2 P6 63.26(2) 1_656 1_655 ?
P6 Ce2 P6 91.26(5) 2_665 1_655 ?
P2 Ce2 P5 82.61(4) 1_655 2_665 ?
P2 Ce2 P5 123.62(4) 1_656 2_665 ?
P1 Ce2 P5 143.67(5) 1_655 2_665 ?
P4 Ce2 P5 132.20(5) . 2_665 ?
P1 Ce2 P5 69.03(5) . 2_665 ?
P5 Ce2 P5 91.46(4) 1_656 2_665 ?
P6 Ce2 P5 41.41(3) 2_665 2_665 ?
P6 Ce2 P5 69.45(4) 1_655 2_665 ?
P2 Ce2 Ce1 47.49(2) 1_655 . ?
P2 Ce2 Ce1 131.08(2) 1_656 . ?
P1 Ce2 Ce1 131.68(5) 1_655 . ?
P4 Ce2 Ce1 85.42(3) . . ?
P1 Ce2 Ce1 46.19(5) . . ?
P5 Ce2 Ce1 140.62(4) 1_656 . ?
P6 Ce2 Ce1 81.10(4) 2_665 . ?
P6 Ce2 Ce1 92.21(4) 1_655 . ?
P5 Ce2 Ce1 49.75(3) 2_665 . ?
P2 Ce2 Ce1 131.13(2) 1_655 1_556 ?
P2 Ce2 Ce1 47.35(2) 1_656 1_556 ?
P1 Ce2 Ce1 130.85(5) 1_655 1_556 ?
P4 Ce2 Ce1 81.56(3) . 1_556 ?
P1 Ce2 Ce1 45.54(5) . 1_556 ?
P5 Ce2 Ce1 92.63(4) 1_656 1_556 ?
P6 Ce2 Ce1 50.12(3) 2_665 1_556 ?
P6 Ce2 Ce1 140.78(4) 1_655 1_556 ?
P5 Ce2 Ce1 81.60(4) 2_665 1_556 ?
Ce1 Ce2 Ce1 88.460(7) . 1_556 ?
P2 Ce2 Ce1 46.58(2) 1_655 1_655 ?
P2 Ce2 Ce1 129.93(2) 1_656 1_655 ?
P1 Ce2 Ce1 46.16(5) 1_655 1_655 ?
P4 Ce2 Ce1 92.06(3) . 1_655 ?
P1 Ce2 Ce1 131.98(5) . 1_655 ?
P5 Ce2 Ce1 91.50(4) 1_656 1_655 ?
P6 Ce2 Ce1 136.14(3) 2_665 1_655 ?
P6 Ce2 Ce1 45.62(4) 1_655 1_655 ?
P5 Ce2 Ce1 103.18(4) 2_665 1_655 ?
Ce1 Ce2 Ce1 91.450(12) . 1_655 ?
Ce1 Ce2 Ce1 173.607(8) 1_556 1_655 ?
Si1 P1 Ce1 116.26(9) . 1_556 ?
Si1 P1 Ce1 91.29(9) . . ?
Ce1 P1 Ce1 150.81(4) 1_556 . ?
Si1 P1 Ce2 123.07(6) . 1_455 ?
Ce1 P1 Ce2 86.64(5) 1_556 1_455 ?
Ce1 P1 Ce2 85.90(5) . 1_455 ?
Si1 P1 Ce2 92.40(5) . . ?
Ce1 P1 Ce2 85.01(5) 1_556 . ?
Ce1 P1 Ce2 84.31(5) . . ?
Ce2 P1 Ce2 143.36(4) 1_455 . ?
Si2 P2 Ce2 119.26(9) . 1_455 ?
Si2 P2 Ce1 115.06(5) . . ?
Ce2 P2 Ce1 87.08(5) 1_455 . ?
Si2 P2 Ce2 93.53(9) . 1_454 ?
Ce2 P2 Ce2 145.99(4) 1_455 1_454 ?
Ce1 P2 Ce2 86.74(5) . 1_454 ?
Si2 P2 Ce1 88.98(5) . 1_455 ?
Ce2 P2 Ce1 86.06(5) 1_455 1_455 ?
Ce1 P2 Ce1 155.21(4) . 1_455 ?
Ce2 P2 Ce1 85.73(5) 1_454 1_455 ?
Si2 P3 Si2 111.46(7) 1_655 3 ?
Si2 P3 Si1 101.11(7) 1_655 . ?
Si2 P3 Si1 112.42(7) 3 . ?
Si2 P3 Ce1 88.63(5) 1_655 . ?
Si2 P3 Ce1 145.74(6) 3 . ?
Si1 P3 Ce1 89.12(5) . . ?
Si1 P4 Si2 100.13(7) . 1_656 ?
Si1 P4 Si1 106.48(7) . 3 ?
Si2 P4 Si1 110.59(8) 1_656 3 ?
Si1 P4 Ce2 92.41(5) . . ?
Si2 P4 Ce2 89.76(6) 1_656 . ?
Si1 P4 Ce2 148.63(7) 3 . ?
P6 P5 P6 104.30(11) 2_664 . ?
P6 P5 Ce1 74.19(5) 2_664 . ?
P6 P5 Ce1 66.89(9) . . ?
P6 P5 Ce1 63.15(5) 2_664 2_664 ?
P6 P5 Ce1 121.80(12) . 2_664 ?
Ce1 P5 Ce1 137.33(8) . 2_664 ?
P6 P5 Ce2 114.16(6) 2_664 1_454 ?
P6 P5 Ce2 121.41(11) . 1_454 ?
Ce1 P5 Ce2 82.74(5) . 1_454 ?
Ce1 P5 Ce2 114.63(5) 2_664 1_454 ?
P6 P5 Ce2 130.11(5) 2_664 2_664 ?
P6 P5 Ce2 68.84(9) . 2_664 ?
Ce1 P5 Ce2 133.84(6) . 2_664 ?
Ce1 P5 Ce2 78.73(5) 2_664 2_664 ?
Ce2 P5 Ce2 110.31(7) 1_454 2_664 ?
P1 Si1 P4 102.42(7) . . ?
P1 Si1 P3 105.38(9) . . ?
P4 Si1 P3 110.41(8) . . ?
P1 Si1 P4 134.19(9) . 3_455 ?
P4 Si1 P4 104.04(7) . 3_455 ?
P3 Si1 P4 99.49(7) . 3_455 ?
P2 Si2 P3 105.13(7) . 1_455 ?
P2 Si2 P3 134.37(9) . 3_455 ?
P3 Si2 P3 99.16(6) 1_455 3_455 ?
P2 Si2 P4 104.84(9) . 1_454 ?
P3 Si2 P4 111.47(8) 1_455 1_454 ?
P3 Si2 P4 101.19(7) 3_455 1_454 ?
P5 P6 P5 104.06(11) 2_665 . ?
P5 P6 Ce1 73.81(5) 2_665 . ?
P5 P6 Ce1 67.40(9) . . ?
P5 P6 Ce1 63.02(5) 2_665 2_665 ?
P5 P6 Ce1 122.72(12) . 2_665 ?
Ce1 P6 Ce1 136.82(8) . 2_665 ?
P5 P6 Ce2 130.10(5) 2_665 2_664 ?
P5 P6 Ce2 69.75(9) . 2_664 ?
Ce1 P6 Ce2 135.19(6) . 2_664 ?
Ce1 P6 Ce2 78.89(4) 2_665 2_664 ?
P5 P6 Ce2 113.75(5) 2_665 1_455 ?
P5 P6 Ce2 121.84(11) . 1_455 ?
Ce1 P6 Ce2 82.38(5) . 1_455 ?
Ce1 P6 Ce2 113.50(5) 2_665 1_455 ?
Ce2 P6 Ce2 110.30(7) 2_664 1_455 ?

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.152



