 
data_ligt 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Li2 Mg O12 Si5' 
_chemical_formula_weight          370.64 
 
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' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mg'  'Mg'   0.0486   0.0363 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Si'  'Si'   0.0817   0.0704 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 'z, x, y' 
 'z+1/2, -x+1/2, -y' 
 '-z+1/2, -x, y+1/2' 
 '-z, x+1/2, -y+1/2' 
 'y, z, x' 
 '-y, z+1/2, -x+1/2' 
 'y+1/2, -z+1/2, -x' 
 '-y+1/2, -z, x+1/2' 
 'y+3/4, x+1/4, -z+1/4' 
 '-y+3/4, -x+3/4, -z+3/4' 
 'y+1/4, -x+1/4, z+3/4' 
 '-y+1/4, x+3/4, z+1/4' 
 'x+3/4, z+1/4, -y+1/4' 
 '-x+1/4, z+3/4, y+1/4' 
 '-x+3/4, -z+3/4, -y+3/4' 
 'x+1/4, -z+1/4, y+3/4' 
 'z+3/4, y+1/4, -x+1/4' 
 'z+1/4, -y+1/4, x+3/4' 
 '-z+1/4, y+3/4, x+1/4' 
 '-z+3/4, -y+3/4, -x+3/4' 
 'x+1/2, y+1/2, z+1/2' 
 '-x+1, -y+1/2, z+1' 
 '-x+1/2, y+1, -z+1' 
 'x+1, -y+1, -z+1/2' 
 'z+1/2, x+1/2, y+1/2' 
 'z+1, -x+1, -y+1/2' 
 '-z+1, -x+1/2, y+1' 
 '-z+1/2, x+1, -y+1' 
 'y+1/2, z+1/2, x+1/2' 
 '-y+1/2, z+1, -x+1' 
 'y+1, -z+1, -x+1/2' 
 '-y+1, -z+1/2, x+1' 
 'y+5/4, x+3/4, -z+3/4' 
 '-y+5/4, -x+5/4, -z+5/4' 
 'y+3/4, -x+3/4, z+5/4' 
 '-y+3/4, x+5/4, z+3/4' 
 'x+5/4, z+3/4, -y+3/4' 
 '-x+3/4, z+5/4, y+3/4' 
 '-x+5/4, -z+5/4, -y+5/4' 
 'x+3/4, -z+3/4, y+5/4' 
 'z+5/4, y+3/4, -x+3/4' 
 'z+3/4, -y+3/4, x+5/4' 
 '-z+3/4, y+5/4, x+3/4' 
 '-z+5/4, -y+5/4, -x+5/4' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z-1/2' 
 '-x-1/2, y-1/2, z' 
 '-z, -x, -y' 
 '-z-1/2, x-1/2, y' 
 'z-1/2, x, -y-1/2' 
 'z, -x-1/2, y-1/2' 
 '-y, -z, -x' 
 'y, -z-1/2, x-1/2' 
 '-y-1/2, z-1/2, x' 
 'y-1/2, z, -x-1/2' 
 '-y-3/4, -x-1/4, z-1/4' 
 'y-3/4, x-3/4, z-3/4' 
 '-y-1/4, x-1/4, -z-3/4' 
 'y-1/4, -x-3/4, -z-1/4' 
 '-x-3/4, -z-1/4, y-1/4' 
 'x-1/4, -z-3/4, -y-1/4' 
 'x-3/4, z-3/4, y-3/4' 
 '-x-1/4, z-1/4, -y-3/4' 
 '-z-3/4, -y-1/4, x-1/4' 
 '-z-1/4, y-1/4, -x-3/4' 
 'z-1/4, -y-3/4, -x-1/4' 
 'z-3/4, y-3/4, x-3/4' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'x, y+1/2, -z' 
 'x+1/2, -y, z' 
 '-x, y, z+1/2' 
 '-z+1/2, -x+1/2, -y+1/2' 
 '-z, x, y+1/2' 
 'z, x+1/2, -y' 
 'z+1/2, -x, y' 
 '-y+1/2, -z+1/2, -x+1/2' 
 'y+1/2, -z, x' 
 '-y, z, x+1/2' 
 'y, z+1/2, -x' 
 '-y-1/4, -x+1/4, z+1/4' 
 'y-1/4, x-1/4, z-1/4' 
 '-y+1/4, x+1/4, -z-1/4' 
 'y+1/4, -x-1/4, -z+1/4' 
 '-x-1/4, -z+1/4, y+1/4' 
 'x+1/4, -z-1/4, -y+1/4' 
 'x-1/4, z-1/4, y-1/4' 
 '-x+1/4, z+1/4, -y-1/4' 
 '-z-1/4, -y+1/4, x+1/4' 
 '-z+1/4, y+1/4, -x-1/4' 
 'z+1/4, -y-1/4, -x+1/4' 
 'z-1/4, y-1/4, x-1/4' 
 
_cell_length_a                    11.26600(10) 
_cell_length_b                    11.26600(10) 
_cell_length_c                    11.26600(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      1429.91(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.443 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1472 
_exptl_absorpt_coefficient_mu     1.180 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             13512 
_diffrn_reflns_av_R_equivalents   0.0360 
_diffrn_reflns_av_sigmaI/netI     0.0088 
_diffrn_reflns_limit_h_min        -18 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -18 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          4.43 
_diffrn_reflns_theta_max          37.83 
_reflns_number_total              331 
_reflns_number_gt                 299 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0384P)²+0.8163P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0021(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          331 
_refine_ls_number_parameters      19 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0252 
_refine_ls_R_factor_gt            0.0220 
_refine_ls_wR_factor_ref          0.0664 
_refine_ls_wR_factor_gt           0.0645 
_refine_ls_goodness_of_fit_ref    1.150 
_refine_ls_restrained_S_all       1.150 
_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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Mg Mg 0.1250 0.0000 0.2500 0.0133(5) Uani 0.333 4 d SP . . 
Li Li 0.1250 0.0000 0.2500 0.0133(5) Uani 0.667 4 d SP . . 
SiY Si 0.0000 0.0000 0.0000 0.00522(15) Uani 1 6 d S . . 
Si Si 0.3750 0.0000 0.2500 0.00517(14) Uani 1 4 d S . . 
O O 0.03231(5) 0.04389(5) 0.64800(5) 0.00770(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 
Mg O 2.1693(6) 90_565 ? 
Mg O 2.1693(6) 76_554 ? 
Mg O 2.1693(6) 67_656 ? 
Mg O 2.1693(6) 49_556 ? 
Mg O 2.3647(6) 70_656 ? 
Mg O 2.3647(6) 55_556 ? 
Mg O 2.3647(6) 93_655 ? 
Mg O 2.3647(6) 80_455 ? 
Mg Si 2.8165 . ? 
Mg Si 2.8165 50_556 ? 
Mg SiY 3.1489 . ? 
Mg SiY 3.1489 38_444 ? 
SiY O 1.7768(5) 84_545 ? 
SiY O 1.7768(5) 76_554 ? 
SiY O 1.7768(5) 28_445 ? 
SiY O 1.7768(5) 36_454 ? 
SiY O 1.7768(5) 80_455 ? 
SiY O 1.7768(5) 32_544 ? 
SiY Mg 3.1489 57 ? 
SiY Li 3.1489 49 ? 
SiY Li 3.1489 5 ? 
SiY Li 3.1489 53 ? 
SiY Li 3.1489 9 ? 
Si O 1.6295(5) 27_545 ? 
Si O 1.6295(5) 67_656 ? 
Si O 1.6295(5) 90_565 ? 
Si O 1.6295(5) 2_554 ? 
Si Li 2.8165 50_656 ? 
Si Mg 2.8165 50_656 ? 
O Si 1.6295(5) 2 ? 
O SiY 1.7768(5) 28_445 ? 
O Mg 2.1693(6) 49_556 ? 
O Li 2.1693(6) 49_556 ? 
O Li 2.3647(6) 58_566 ? 
O Mg 2.3647(6) 58_566 ? 
 
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 
O Mg O 115.21(3) 90_565 76_554 ? 
O Mg O 70.43(3) 90_565 67_656 ? 
O Mg O 155.36(3) 76_554 67_656 ? 
O Mg O 155.36(3) 90_565 49_556 ? 
O Mg O 70.43(3) 76_554 49_556 ? 
O Mg O 115.21(3) 67_656 49_556 ? 
O Mg O 125.072(13) 90_565 70_656 ? 
O Mg O 93.023(17) 76_554 70_656 ? 
O Mg O 66.70(3) 67_656 70_656 ? 
O Mg O 76.60(2) 49_556 70_656 ? 
O Mg O 93.023(17) 90_565 55_556 ? 
O Mg O 125.072(13) 76_554 55_556 ? 
O Mg O 76.60(2) 67_656 55_556 ? 
O Mg O 66.70(3) 49_556 55_556 ? 
O Mg O 108.32(3) 70_656 55_556 ? 
O Mg O 66.70(3) 90_565 93_655 ? 
O Mg O 76.60(2) 76_554 93_655 ? 
O Mg O 125.072(13) 67_656 93_655 ? 
O Mg O 93.023(17) 49_556 93_655 ? 
O Mg O 167.42(3) 70_656 93_655 ? 
O Mg O 73.12(3) 55_556 93_655 ? 
O Mg O 76.60(2) 90_565 80_455 ? 
O Mg O 66.70(3) 76_554 80_455 ? 
O Mg O 93.023(17) 67_656 80_455 ? 
O Mg O 125.072(13) 49_556 80_455 ? 
O Mg O 73.12(3) 70_656 80_455 ? 
O Mg O 167.42(3) 55_556 80_455 ? 
O Mg O 108.32(3) 93_655 80_455 ? 
O Mg Si 35.217(14) 90_565 . ? 
O Mg Si 144.783(14) 76_554 . ? 
O Mg Si 35.217(14) 67_656 . ? 
O Mg Si 144.783(14) 49_556 . ? 
O Mg Si 96.291(13) 70_656 . ? 
O Mg Si 83.709(13) 55_556 . ? 
O Mg Si 96.291(13) 93_655 . ? 
O Mg Si 83.709(13) 80_455 . ? 
O Mg Si 144.783(14) 90_565 50_556 ? 
O Mg Si 35.217(14) 76_554 50_556 ? 
O Mg Si 144.783(14) 67_656 50_556 ? 
O Mg Si 35.217(14) 49_556 50_556 ? 
O Mg Si 83.709(13) 70_656 50_556 ? 
O Mg Si 96.291(13) 55_556 50_556 ? 
O Mg Si 83.709(13) 93_655 50_556 ? 
O Mg Si 96.291(13) 80_455 50_556 ? 
Si Mg Si 180.0 . 50_556 ? 
O Mg SiY 99.294(15) 90_565 . ? 
O Mg SiY 32.949(14) 76_554 . ? 
O Mg SiY 124.696(15) 67_656 . ? 
O Mg SiY 96.225(14) 49_556 . ? 
O Mg SiY 79.239(13) 70_656 . ? 
O Mg SiY 158.020(14) 55_556 . ? 
O Mg SiY 95.089(14) 93_655 . ? 
O Mg SiY 33.972(13) 80_455 . ? 
Si Mg SiY 116.6 . . ? 
Si Mg SiY 63.4 50_556 . ? 
O Mg SiY 32.949(14) 90_565 38_444 ? 
O Mg SiY 99.294(15) 76_554 38_444 ? 
O Mg SiY 96.225(14) 67_656 38_444 ? 
O Mg SiY 124.696(15) 49_556 38_444 ? 
O Mg SiY 158.020(14) 70_656 38_444 ? 
O Mg SiY 79.239(13) 55_556 38_444 ? 
O Mg SiY 33.972(13) 93_655 38_444 ? 
O Mg SiY 95.089(14) 80_455 38_444 ? 
Si Mg SiY 63.4 . 38_444 ? 
Si Mg SiY 116.6 50_556 38_444 ? 
SiY Mg SiY 101.5 . 38_444 ? 
O SiY O 89.32(3) 84_545 76_554 ? 
O SiY O 90.68(3) 84_545 28_445 ? 
O SiY O 180.00(4) 76_554 28_445 ? 
O SiY O 180.00(4) 84_545 36_454 ? 
O SiY O 90.68(3) 76_554 36_454 ? 
O SiY O 89.32(3) 28_445 36_454 ? 
O SiY O 89.32(3) 84_545 80_455 ? 
O SiY O 89.32(3) 76_554 80_455 ? 
O SiY O 90.68(3) 28_445 80_455 ? 
O SiY O 90.68(3) 36_454 80_455 ? 
O SiY O 90.68(3) 84_545 32_544 ? 
O SiY O 90.68(3) 76_554 32_544 ? 
O SiY O 89.32(3) 28_445 32_544 ? 
O SiY O 89.32(3) 36_454 32_544 ? 
O SiY O 180.00(5) 80_455 32_544 ? 
O SiY Mg 93.371(18) 84_545 . ? 
O SiY Mg 41.609(19) 76_554 . ? 
O SiY Mg 138.391(19) 28_445 . ? 
O SiY Mg 86.629(18) 36_454 . ? 
O SiY Mg 48.044(18) 80_455 . ? 
O SiY Mg 131.956(18) 32_544 . ? 
O SiY Mg 138.391(19) 84_545 57 ? 
O SiY Mg 131.956(18) 76_554 57 ? 
O SiY Mg 48.044(18) 28_445 57 ? 
O SiY Mg 41.609(19) 36_454 57 ? 
O SiY Mg 86.629(18) 80_455 57 ? 
O SiY Mg 93.371(18) 32_544 57 ? 
Mg SiY Mg 113.6 . 57 ? 
O SiY Li 86.629(18) 84_545 49 ? 
O SiY Li 138.391(19) 76_554 49 ? 
O SiY Li 41.609(19) 28_445 49 ? 
O SiY Li 93.371(18) 36_454 49 ? 
O SiY Li 131.956(18) 80_455 49 ? 
O SiY Li 48.044(18) 32_544 49 ? 
Mg SiY Li 180.0 . 49 ? 
Mg SiY Li 66.4 57 49 ? 
O SiY Li 48.044(18) 84_545 5 ? 
O SiY Li 93.371(18) 76_554 5 ? 
O SiY Li 86.629(18) 28_445 5 ? 
O SiY Li 131.956(18) 36_454 5 ? 
O SiY Li 41.609(19) 80_455 5 ? 
O SiY Li 138.391(19) 32_544 5 ? 
Mg SiY Li 66.4 . 5 ? 
Mg SiY Li 113.6 57 5 ? 
Li SiY Li 113.6 49 5 ? 
O SiY Li 131.956(18) 84_545 53 ? 
O SiY Li 86.629(18) 76_554 53 ? 
O SiY Li 93.371(18) 28_445 53 ? 
O SiY Li 48.044(18) 36_454 53 ? 
O SiY Li 138.391(19) 80_455 53 ? 
O SiY Li 41.609(19) 32_544 53 ? 
Mg SiY Li 113.6 . 53 ? 
Mg SiY Li 66.4 57 53 ? 
Li SiY Li 66.4 49 53 ? 
Li SiY Li 180.0 5 53 ? 
O SiY Li 41.609(19) 84_545 9 ? 
O SiY Li 48.044(18) 76_554 9 ? 
O SiY Li 131.956(18) 28_445 9 ? 
O SiY Li 138.391(19) 36_454 9 ? 
O SiY Li 93.371(18) 80_455 9 ? 
O SiY Li 86.629(18) 32_544 9 ? 
Mg SiY Li 66.4 . 9 ? 
Mg SiY Li 180.0 57 9 ? 
Li SiY Li 113.6 49 9 ? 
Li SiY Li 66.4 5 9 ? 
Li SiY Li 113.6 53 9 ? 
O Si O 114.24(2) 27_545 67_656 ? 
O Si O 114.24(2) 27_545 90_565 ? 
O Si O 100.30(4) 67_656 90_565 ? 
O Si O 100.30(4) 27_545 2_554 ? 
O Si O 114.24(2) 67_656 2_554 ? 
O Si O 114.24(2) 90_565 2_554 ? 
O Si Li 50.15(2) 27_545 50_656 ? 
O Si Li 129.85(2) 67_656 50_656 ? 
O Si Li 129.85(2) 90_565 50_656 ? 
O Si Li 50.15(2) 2_554 50_656 ? 
O Si Mg 129.85(2) 27_545 . ? 
O Si Mg 50.15(2) 67_656 . ? 
O Si Mg 50.15(2) 90_565 . ? 
O Si Mg 129.85(2) 2_554 . ? 
Li Si Mg 180.0 50_656 . ? 
O Si Mg 50.15(2) 27_545 50_656 ? 
O Si Mg 129.85(2) 67_656 50_656 ? 
O Si Mg 129.85(2) 90_565 50_656 ? 
O Si Mg 50.15(2) 2_554 50_656 ? 
Li Si Mg 0.0 50_656 50_656 ? 
Mg Si Mg 180.0 . 50_656 ? 
Si O SiY 135.12(3) 2 28_445 ? 
Si O Mg 94.63(3) 2 49_556 ? 
SiY O Mg 105.44(3) 28_445 49_556 ? 
Si O Li 94.63(3) 2 49_556 ? 
SiY O Li 105.44(3) 28_445 49_556 ? 
Mg O Li 0.0 49_556 49_556 ? 
Si O Li 118.29(3) 2 58_566 ? 
SiY O Li 97.98(2) 28_445 58_566 ? 
Mg O Li 98.98(2) 49_556 58_566 ? 
Li O Li 98.98(2) 49_556 58_566 ? 
Si O Mg 118.29(3) 2 58_566 ? 
SiY O Mg 97.98(2) 28_445 58_566 ? 
Mg O Mg 98.98(2) 49_556 58_566 ? 
Li O Mg 98.98(2) 49_556 58_566 ? 
Li O Mg 0.0 58_566 58_566 ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              37.83 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.380 
_refine_diff_density_min   -0.354 
_refine_diff_density_rms    0.095 
