# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Li2SiAs2_final
_database_code_depnum_ccdc_archive 'CCDC 1954349'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-01-09 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            'As2 Li2 Si'
_chemical_formula_weight         191.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_H-M_alt        'I 41/a c d'
_space_group_name_Hall           '-I 4bd 2c'

_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'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'

_cell_length_a                   12.563(4)
_cell_length_b                   12.563(4)
_cell_length_c                   19.390(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3060.3(19)
_cell_formula_units_Z            32
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    20005
_cell_measurement_theta_min      3.11
_cell_measurement_theta_max      33.3

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.330
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    17.519
_shelx_estimated_absorpt_T_min   0.335
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20005
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         33.254
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1467
_reflns_number_gt                1193
_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)+(0.0098P)²+5.1893P] 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         1467
_refine_ls_number_parameters     48
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0365
_refine_ls_wR_factor_gt          0.0339
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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
As1 As 0.28410(2) 0.21850(2) 0.12773(2) 0.00529(5) Uani 1 1 d . . . . .
As2 As 0.5000 0.2500 -0.02088(2) 0.00481(6) Uani 1 2 d S T P . .
As3 As 0.2500 0.43770(2) 0.0000 0.00445(6) Uani 1 2 d S T P . .
Si1 Si 0.38023(4) 0.33463(5) 0.05665(3) 0.00460(11) Uani 1 1 d . . . . .
Li1 Li 0.0939(3) 0.1561(3) 0.1250 0.0123(11) Uani 1 2 d S T P . .
Li2 Li 0.1557(4) 0.4057(4) 0.1250 0.0154(12) Uani 1 2 d S T P . .
Li3 Li 0.3778(3) 0.0961(3) 0.0340(2) 0.0137(8) 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
As1 Si1 2.3424(8) . ?
As1 Si1 2.3597(8) 20_656 ?
As1 Li1 2.516(3) . ?
As1 Li3 2.655(4) . ?
As1 Li3 2.695(4) 27_565 ?
As1 Li2 2.8525(14) . ?
As2 Si1 2.3778(7) . ?
As2 Si1 2.3778(7) 10_554 ?
As2 Li1 2.619(4) 4_554 ?
As2 Li1 2.619(4) 11_544 ?
As2 Li3 2.688(4) 10_554 ?
As2 Li3 2.688(4) . ?
As3 Si1 2.3579(8) . ?
As3 Si1 2.3580(8) 5 ?
As3 Li3 2.641(4) 26 ?
As3 Li3 2.641(4) 30 ?
As3 Li2 2.727(3) 11_544 ?
As3 Li2 2.727(3) . ?
Si1 As1 2.3597(8) 27_565 ?
Si1 Li3 3.029(4) . ?
Si1 Li3 3.154(4) 27_565 ?
Li1 As1 2.516(3) 8 ?
Li1 As2 2.619(4) 5 ?
Li1 As2 2.619(4) 3_545 ?
Li1 Li3 3.194(4) 5 ?
Li1 Li3 3.194(5) 3_545 ?
Li1 Li2 3.231(6) . ?
Li1 Li2 3.231(6) 10_454 ?
Li1 Li1 3.336(12) 10_454 ?
Li2 As3 2.727(3) 12_454 ?
Li2 As1 2.8525(14) 15_444 ?
Li2 Li3 3.002(5) 27_565 ?
Li2 Li3 3.002(5) 30 ?
Li2 Li1 3.231(6) 10_454 ?
Li3 As3 2.641(4) 26_545 ?
Li3 As1 2.695(4) 20_656 ?
Li3 Li2 3.001(5) 20_656 ?
Li3 Si1 3.154(4) 20_656 ?
Li3 Li1 3.194(5) 4_554 ?
Li3 Li3 3.473(8) 5 ?

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
Si1 As1 Si1 104.46(3) . 20_656 ?
Si1 As1 Li1 132.18(7) . . ?
Si1 As1 Li1 121.93(9) 20_656 . ?
Si1 As1 Li3 74.30(9) . . ?
Si1 As1 Li3 77.69(9) 20_656 . ?
Li1 As1 Li3 103.09(12) . . ?
Si1 As1 Li3 77.19(9) . 27_565 ?
Si1 As1 Li3 78.01(9) 20_656 27_565 ?
Li1 As1 Li3 120.74(12) . 27_565 ?
Li3 As1 Li3 136.14(15) . 27_565 ?
Si1 As1 Li2 76.52(10) . . ?
Si1 As1 Li2 142.43(7) 20_656 . ?
Li1 As1 Li2 73.70(17) . . ?
Li3 As1 Li2 135.69(9) . . ?
Li3 As1 Li2 65.45(13) 27_565 . ?
Si1 As2 Si1 101.58(4) . 10_554 ?
Si1 As2 Li1 113.81(6) . 4_554 ?
Si1 As2 Li1 124.82(4) 10_554 4_554 ?
Si1 As2 Li1 124.82(4) . 11_544 ?
Si1 As2 Li1 113.82(6) 10_554 11_544 ?
Li1 As2 Li1 79.1(2) 4_554 11_544 ?
Si1 As2 Li3 77.84(9) . 10_554 ?
Si1 As2 Li3 73.14(9) 10_554 10_554 ?
Li1 As2 Li3 152.42(13) 4_554 10_554 ?
Li1 As2 Li3 74.00(13) 11_544 10_554 ?
Si1 As2 Li3 73.14(9) . . ?
Si1 As2 Li3 77.84(9) 10_554 . ?
Li1 As2 Li3 74.00(13) 4_554 . ?
Li1 As2 Li3 152.42(13) 11_544 . ?
Li3 As2 Li3 133.33(17) 10_554 . ?
Si1 As3 Si1 113.38(3) . 5 ?
Si1 As3 Li3 96.21(9) . 26 ?
Si1 As3 Li3 136.00(9) 5 26 ?
Si1 As3 Li3 136.00(9) . 30 ?
Si1 As3 Li3 96.21(9) 5 30 ?
Li3 As3 Li3 82.21(18) 26 30 ?
Si1 As3 Li2 91.82(12) . 11_544 ?
Si1 As3 Li2 78.84(3) 5 11_544 ?
Li3 As3 Li2 67.97(10) 26 11_544 ?
Li3 As3 Li2 126.66(15) 30 11_544 ?
Si1 As3 Li2 78.84(3) . . ?
Si1 As3 Li2 91.82(12) 5 . ?
Li3 As3 Li2 126.66(15) 26 . ?
Li3 As3 Li2 67.97(10) 30 . ?
Li2 As3 Li2 163.07(17) 11_544 . ?
As1 Si1 As3 104.97(2) . . ?
As1 Si1 As1 111.12(3) . 27_565 ?
As3 Si1 As1 101.16(2) . 27_565 ?
As1 Si1 As2 114.82(3) . . ?
As3 Si1 As2 112.97(3) . . ?
As1 Si1 As2 110.86(3) 27_565 . ?
As1 Si1 Li3 57.57(8) . . ?
As3 Si1 Li3 117.97(8) . . ?
As1 Si1 Li3 140.73(8) 27_565 . ?
As2 Si1 Li3 58.15(8) . . ?
As1 Si1 Li3 56.41(8) . 27_565 ?
As3 Si1 Li3 106.25(8) . 27_565 ?
As1 Si1 Li3 55.34(8) 27_565 27_565 ?
As2 Si1 Li3 140.53(8) . 27_565 ?
Li3 Si1 Li3 106.76(9) . 27_565 ?
As1 Li1 As1 126.3(2) . 8 ?
As1 Li1 As2 107.68(4) . 5 ?
As1 Li1 As2 105.74(3) 8 5 ?
As1 Li1 As2 105.74(3) . 3_545 ?
As1 Li1 As2 107.69(4) 8 3_545 ?
As2 Li1 As2 100.9(2) 5 3_545 ?
As1 Li1 Li3 89.32(11) . 5 ?
As1 Li1 Li3 77.88(10) 8 5 ?
As2 Li1 Li3 54.00(8) 5 5 ?
As2 Li1 Li3 154.2(2) 3_545 5 ?
As1 Li1 Li3 77.88(10) . 3_545 ?
As1 Li1 Li3 89.32(11) 8 3_545 ?
As2 Li1 Li3 154.2(2) 5 3_545 ?
As2 Li1 Li3 54.00(8) 3_545 3_545 ?
Li3 Li1 Li3 151.6(3) 5 3_545 ?
As1 Li1 Li2 57.93(7) . . ?
As1 Li1 Li2 175.6(2) 8 . ?
As2 Li1 Li2 70.80(10) 5 . ?
As2 Li1 Li2 70.80(10) 3_545 . ?
Li3 Li1 Li2 101.67(8) 5 . ?
Li3 Li1 Li2 92.94(8) 3_545 . ?
As1 Li1 Li2 175.6(2) . 10_454 ?
As1 Li1 Li2 57.93(7) 8 10_454 ?
As2 Li1 Li2 70.80(10) 5 10_454 ?
As2 Li1 Li2 70.80(10) 3_545 10_454 ?
Li3 Li1 Li2 92.94(8) 5 10_454 ?
Li3 Li1 Li2 101.67(8) 3_545 10_454 ?
Li2 Li1 Li2 117.8(2) . 10_454 ?
As1 Li1 Li1 116.84(12) . 10_454 ?
As1 Li1 Li1 116.84(12) 8 10_454 ?
As2 Li1 Li1 50.44(10) 5 10_454 ?
As2 Li1 Li1 50.44(10) 3_545 10_454 ?
Li3 Li1 Li1 104.22(13) 5 10_454 ?
Li3 Li1 Li1 104.22(13) 3_545 10_454 ?
Li2 Li1 Li1 58.92(11) . 10_454 ?
Li2 Li1 Li1 58.92(11) 10_454 10_454 ?
As3 Li2 As3 131.4(2) . 12_454 ?
As3 Li2 As1 83.82(3) . . ?
As3 Li2 As1 104.97(4) 12_454 . ?
As3 Li2 As1 104.97(4) . 15_444 ?
As3 Li2 As1 83.83(3) 12_454 15_444 ?
As1 Li2 As1 158.9(3) . 15_444 ?
As3 Li2 Li3 101.36(16) . 27_565 ?
As3 Li2 Li3 54.65(10) 12_454 27_565 ?
As1 Li2 Li3 54.74(8) . 27_565 ?
As1 Li2 Li3 138.37(12) 15_444 27_565 ?
As3 Li2 Li3 54.65(10) . 30 ?
As3 Li2 Li3 101.36(16) 12_454 30 ?
As1 Li2 Li3 138.37(12) . 30 ?
As1 Li2 Li3 54.74(8) 15_444 30 ?
Li3 Li2 Li3 124.7(3) 27_565 30 ?
As3 Li2 Li1 104.32(9) . . ?
As3 Li2 Li1 117.19(10) 12_454 . ?
As1 Li2 Li1 48.36(11) . . ?
As1 Li2 Li1 110.5(2) 15_444 . ?
Li3 Li2 Li1 93.17(12) 27_565 . ?
Li3 Li2 Li1 137.70(15) 30 . ?
As3 Li2 Li1 117.19(10) . 10_454 ?
As3 Li2 Li1 104.32(9) 12_454 10_454 ?
As1 Li2 Li1 110.5(2) . 10_454 ?
As1 Li2 Li1 48.36(11) 15_444 10_454 ?
Li3 Li2 Li1 137.70(15) 27_565 10_454 ?
Li3 Li2 Li1 93.17(12) 30 10_454 ?
Li1 Li2 Li1 62.2(2) . 10_454 ?
As3 Li3 As1 109.73(15) 26_545 . ?
As3 Li3 As2 142.19(17) 26_545 . ?
As1 Li3 As2 96.19(13) . . ?
As3 Li3 As1 112.12(15) 26_545 20_656 ?
As1 Li3 As1 92.91(13) . 20_656 ?
As2 Li3 As1 92.89(13) . 20_656 ?
As3 Li3 Li2 57.38(9) 26_545 20_656 ?
As1 Li3 Li2 89.83(15) . 20_656 ?
As2 Li3 Li2 152.38(18) . 20_656 ?
As1 Li3 Li2 59.82(11) 20_656 20_656 ?
As3 Li3 Si1 141.98(16) 26_545 . ?
As1 Li3 Si1 48.12(7) . . ?
As2 Li3 Si1 48.71(7) . . ?
As1 Li3 Si1 100.78(13) 20_656 . ?
Li2 Li3 Si1 134.81(16) 20_656 . ?
As3 Li3 Si1 115.98(14) 26_545 20_656 ?
As1 Li3 Si1 46.97(7) . 20_656 ?
As2 Li3 Si1 101.82(13) . 20_656 ?
As1 Li3 Si1 46.40(7) 20_656 20_656 ?
Li2 Li3 Si1 63.50(9) 20_656 20_656 ?
Si1 Li3 Si1 73.88(9) . 20_656 ?
As3 Li3 Li1 90.25(15) 26_545 4_554 ?
As1 Li3 Li1 124.97(15) . 4_554 ?
As2 Li3 Li1 52.00(13) . 4_554 ?
As1 Li3 Li1 126.97(16) 20_656 4_554 ?
Li2 Li3 Li1 140.44(17) 20_656 4_554 ?
Si1 Li3 Li1 84.55(13) . 4_554 ?
Si1 Li3 Li1 153.73(18) 20_656 4_554 ?
As3 Li3 Li3 48.90(9) 26_545 5 ?
As1 Li3 Li3 81.36(14) . 5 ?
As2 Li3 Li3 112.18(14) . 5 ?
As1 Li3 Li3 154.69(18) 20_656 5 ?
Li2 Li3 Li3 95.36(14) 20_656 5 ?
Si1 Li3 Li3 93.68(8) . 5 ?
Si1 Li3 Li3 120.70(19) 20_656 5 ?
Li1 Li3 Li3 74.69(15) 4_554 5 ?

_refine_diff_density_max         0.730
_refine_diff_density_min         -0.681
_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_LiSi3As6_final
_database_code_depnum_ccdc_archive 'CCDC 1954350'
loop_
_audit_author_name
_audit_author_address
'Kirill Kovnir'
;Iowa State University
United States of America
;
_audit_update_record             
;
2019-09-18 deposited with the CCDC.	2020-01-09 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            'As6 Li Si3'
_chemical_formula_weight         540.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

_cell_length_a                   14.244(2)
_cell_length_b                   11.2473(15)
_cell_length_c                   10.7566(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1723.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7716
_cell_measurement_theta_min      2.985
_cell_measurement_theta_max      27.494

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.168
_exptl_crystal_F_000             1944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.109
_exptl_absorpt_coefficient_mu    23.328
_shelx_estimated_absorpt_T_min   0.106
_shelx_estimated_absorpt_T_max   0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2744
_exptl_absorpt_correction_T_max  0.7456
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7716
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_av_R_equivalents  0.1049
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             1029
_reflns_number_gt                791
_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)+(0.0387P)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         1029
_refine_ls_number_parameters     50
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0879
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
As1 As 0.13830(5) 0.16836(7) 0.08910(7) 0.0132(2) Uani 1 1 d . . . . .
As2 As 0.2500 0.43117(10) 0.2500 0.0148(3) Uani 1 2 d S T P . .
As3 As 0.08817(5) 0.31838(7) -0.06137(7) 0.0135(2) Uani 1 1 d . . . . .
As4 As 0.0000 -0.06285(10) 0.28113(10) 0.0133(3) Uani 1 2 d S T P . .
Si1 Si 0.0000 0.0518(3) 0.0944(3) 0.0126(6) Uani 1 2 d S T P . .
Si2 Si 0.12318(13) 0.30271(19) 0.2603(2) 0.0131(5) Uani 1 1 d . . . . .
Li1 Li 0.2181(17) 0.5000 0.0000 0.041(6) Uani 1 2 d S T 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
As1 Si1 2.3672(18) . ?
As1 Si2 2.392(2) . ?
As1 As3 2.4447(11) . ?
As1 Li1 2.948(17) 13 ?
As2 Si2 2.316(2) . ?
As2 Si2 2.316(2) 7_545 ?
As2 Li1 2.835(4) 6 ?
As2 Li1 2.835(4) . ?
As3 Si2 2.405(2) 11_565 ?
As3 As3 2.5119(16) 12 ?
As3 Li1 2.835(16) . ?
As4 Si2 2.359(2) 3_545 ?
As4 Si2 2.359(2) 10_556 ?
As4 Si1 2.387(3) . ?
Si1 Si1 2.341(6) 9 ?
Si1 As1 2.3672(18) 12 ?
Si2 As4 2.359(2) 10_566 ?
Si2 As3 2.405(2) 11_566 ?
Li1 As3 2.834(16) 4_565 ?
Li1 As2 2.835(4) 6_554 ?
Li1 As1 2.948(17) 16 ?
Li1 As1 2.948(17) 13 ?

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
Si1 As1 Si2 104.86(9) . . ?
Si1 As1 As3 98.92(7) . . ?
Si2 As1 As3 92.72(6) . . ?
Si1 As1 Li1 103.3(3) . 13 ?
Si2 As1 Li1 135.9(3) . 13 ?
As3 As1 Li1 115.52(3) . 13 ?
Si2 As2 Si2 102.80(11) . 7_545 ?
Si2 As2 Li1 104.5(4) . 6 ?
Si2 As2 Li1 95.2(4) 7_545 6 ?
Si2 As2 Li1 95.2(4) . . ?
Si2 As2 Li1 104.5(4) 7_545 . ?
Li1 As2 Li1 148.31(7) 6 . ?
Si2 As3 As1 94.40(6) 11_565 . ?
Si2 As3 As3 101.97(5) 11_565 12 ?
As1 As3 As3 106.98(3) . 12 ?
Si2 As3 Li1 117.3(3) 11_565 . ?
As1 As3 Li1 98.8(2) . . ?
As3 As3 Li1 130.8(4) 12 . ?
Si2 As4 Si2 96.13(11) 3_545 10_556 ?
Si2 As4 Si1 100.79(8) 3_545 . ?
Si2 As4 Si1 100.79(8) 10_556 . ?
Si1 Si1 As1 104.76(11) 9 12 ?
Si1 Si1 As1 104.76(11) 9 . ?
As1 Si1 As1 112.65(12) 12 . ?
Si1 Si1 As4 117.47(19) 9 . ?
As1 Si1 As4 108.63(9) 12 . ?
As1 Si1 As4 108.63(9) . . ?
As2 Si2 As4 99.86(9) . 10_566 ?
As2 Si2 As1 106.68(8) . . ?
As4 Si2 As1 109.06(9) 10_566 . ?
As2 Si2 As3 123.59(9) . 11_566 ?
As4 Si2 As3 111.07(8) 10_566 11_566 ?
As1 Si2 As3 105.96(9) . 11_566 ?
As3 Li1 As3 98.5(8) 4_565 . ?
As3 Li1 As2 94.6(3) 4_565 . ?
As3 Li1 As2 97.4(3) . . ?
As3 Li1 As2 97.4(3) 4_565 6_554 ?
As3 Li1 As2 94.6(3) . 6_554 ?
As2 Li1 As2 161.6(10) . 6_554 ?
As3 Li1 As1 85.09(4) 4_565 16 ?
As3 Li1 As1 172.7(3) . 16 ?
As2 Li1 As1 75.9(3) . 16 ?
As2 Li1 As1 91.2(4) 6_554 16 ?
As3 Li1 As1 172.7(3) 4_565 13 ?
As3 Li1 As1 85.09(4) . 13 ?
As2 Li1 As1 91.2(4) . 13 ?
As2 Li1 As1 75.9(3) 6_554 13 ?
As1 Li1 As1 92.1(7) 16 13 ?

_refine_diff_density_max         1.332
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.322

