data_berz_langban1_0m
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'H0 As3 Ca2 Mg2 Mn0.25 Na O12 Si0.13'
_chemical_formula_weight          585.78
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'H'  'H'   0.0000   0.0000
 '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'
 'Na'  'Na'   0.0362   0.0249
 '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'
 'Ca'  'Ca'   0.2262   0.3064
 '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'
 'Mn'  'Mn'   0.3368   0.7283
 '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+1/4, -z+1/4, y+3/4'
 'x+1/4, z+3/4, -y+3/4'
 'z+1/4, y+3/4, -x+3/4'
 '-z+1/4, y+3/4, x+1/4'
 '-y+1/4, x+3/4, z+1/4'
 'y+1/4, -x+1/4, z+3/4'
 'z, x, y'
 'y, z, x'
 '-y, -z+1/2, x'
 'z, -x, -y+1/2'
 '-y+1/2, z, -x'
 '-z, -x+1/2, y'
 '-z+1/2, x, -y'
 'y, -z, -x+1/2'
 'x, -y, -z+1/2'
 '-x+1/2, y, -z'
 '-x, -y+1/2, z'
 'y+1/4, x+3/4, -z+3/4'
 '-y+1/4, -x+1/4, -z+1/4'
 'z+1/4, -y+1/4, x+3/4'
 '-z+1/4, -y+1/4, -x+1/4'
 '-x+1/4, z+3/4, y+1/4'
 '-x+1/4, -z+1/4, -y+1/4'
 'x+1/2, y+1/2, z+1/2'
 'x+3/4, -z+3/4, y+5/4'
 'x+3/4, z+5/4, -y+5/4'
 'z+3/4, y+5/4, -x+5/4'
 '-z+3/4, y+5/4, x+3/4'
 '-y+3/4, x+5/4, z+3/4'
 'y+3/4, -x+3/4, z+5/4'
 'z+1/2, x+1/2, y+1/2'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, -z+1, x+1/2'
 'z+1/2, -x+1/2, -y+1'
 '-y+1, z+1/2, -x+1/2'
 '-z+1/2, -x+1, y+1/2'
 '-z+1, x+1/2, -y+1/2'
 'y+1/2, -z+1/2, -x+1'
 'x+1/2, -y+1/2, -z+1'
 '-x+1, y+1/2, -z+1/2'
 '-x+1/2, -y+1, z+1/2'
 'y+3/4, x+5/4, -z+5/4'
 '-y+3/4, -x+3/4, -z+3/4'
 'z+3/4, -y+3/4, x+5/4'
 '-z+3/4, -y+3/4, -x+3/4'
 '-x+3/4, z+5/4, y+3/4'
 '-x+3/4, -z+3/4, -y+3/4'
 '-x, -y, -z'
 '-x-1/4, z-1/4, -y-3/4'
 '-x-1/4, -z-3/4, y-3/4'
 '-z-1/4, -y-3/4, x-3/4'
 'z-1/4, -y-3/4, -x-1/4'
 'y-1/4, -x-3/4, -z-1/4'
 '-y-1/4, x-1/4, -z-3/4'
 '-z, -x, -y'
 '-y, -z, -x'
 'y, z-1/2, -x'
 '-z, x, y-1/2'
 'y-1/2, -z, x'
 'z, x-1/2, -y'
 'z-1/2, -x, y'
 '-y, z, x-1/2'
 '-x, y, z-1/2'
 'x-1/2, -y, z'
 'x, y-1/2, -z'
 '-y-1/4, -x-3/4, z-3/4'
 'y-1/4, x-1/4, z-1/4'
 '-z-1/4, y-1/4, -x-3/4'
 'z-1/4, y-1/4, x-1/4'
 'x-1/4, -z-3/4, -y-1/4'
 'x-1/4, z-1/4, y-1/4'
 '-x+1/2, -y+1/2, -z+1/2'
 '-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'
 'y+1/4, -x-1/4, -z+1/4'
 '-y+1/4, x+1/4, -z-1/4'
 '-z+1/2, -x+1/2, -y+1/2'
 '-y+1/2, -z+1/2, -x+1/2'
 'y+1/2, z, -x+1/2'
 '-z+1/2, x+1/2, y'
 'y, -z+1/2, x+1/2'
 'z+1/2, x, -y+1/2'
 'z, -x+1/2, y+1/2'
 '-y+1/2, z+1/2, x'
 '-x+1/2, y+1/2, z'
 'x, -y+1/2, z+1/2'
 'x+1/2, y, -z+1/2'
 '-y+1/4, -x-1/4, z-1/4'
 'y+1/4, x+1/4, z+1/4'
 '-z+1/4, y+1/4, -x-1/4'
 'z+1/4, y+1/4, x+1/4'
 'x+1/4, -z-1/4, -y+1/4'
 'x+1/4, z+1/4, y+1/4'
 
_cell_length_a                    12.3450(2)
_cell_length_b                    12.3450(2)
_cell_length_c                    12.3450(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1881.37(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.07
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     4.136
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2224
_exptl_absorpt_coefficient_mu     12.276
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.1199
_exptl_absorpt_correction_T_max   0.4803
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       296(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             2909
_diffrn_reflns_av_R_equivalents   0.0212
_diffrn_reflns_av_sigmaI/netI     0.0147
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          4.04
_diffrn_reflns_theta_max          36.25
_reflns_number_total              383
_reflns_number_gt                 343
_reflns_threshold_expression      >2\s(I)
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0179P)^2^+0.9153P] where P=(Fo^2^+2Fc^2^)/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        0.00104(8)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          383
_refine_ls_number_parameters      20
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0193
_refine_ls_R_factor_gt            0.0155
_refine_ls_wR_factor_ref          0.0390
_refine_ls_wR_factor_gt           0.0381
_refine_ls_goodness_of_fit_ref    1.137
_refine_ls_restrained_S_all       1.137
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
NaX Na 0.1250 0.0000 0.2500 0.00987(14) Uani 0.30 4 d SP . .
CaX Ca 0.1250 0.0000 0.2500 0.00987(14) Uani 0.70 4 d SP . .
MgY Mg 0.0000 0.0000 0.0000 0.0081(3) Uani 0.881(5) 6 d SP . .
MnY Mn 0.0000 0.0000 0.0000 0.0081(3) Uani 0.119(5) 6 d SP . .
AsT As 0.3750 0.0000 0.2500 0.00506(8) Uani 0.949(2) 4 d SP . .
Si Si 0.3750 0.0000 0.2500 0.00506(8) Uani 0.04 4 d SP . .
O O 0.03903(6) 0.05125(6) 0.65664(6) 0.00909(19) Uani 1 1 d . . .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
NaX 0.0073(2) 0.01116(16) 0.01116(16) 0.00208(16) 0.000 0.000
CaX 0.0073(2) 0.01116(16) 0.01116(16) 0.00208(16) 0.000 0.000
MgY 0.0081(3) 0.0081(3) 0.0081(3) -0.00047(14) -0.00047(14) -0.00047(14)
MnY 0.0081(3) 0.0081(3) 0.0081(3) -0.00047(14) -0.00047(14) -0.00047(14)
AsT 0.00499(11) 0.00509(9) 0.00509(9) 0.000 0.000 0.000
Si 0.00499(11) 0.00509(9) 0.00509(9) 0.000 0.000 0.000
O 0.0091(3) 0.0104(3) 0.0078(3) 0.0006(2) -0.0019(3) 0.0013(2)
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
NaX O 2.4143(8) 64 ?
NaX O 2.4143(8) 95_565 ?
NaX O 2.4143(8) 96_545 ?
NaX O 2.4143(8) 49_556 ?
NaX O 2.5308(7) 69_656 ?
NaX O 2.5308(7) 52_666 ?
NaX O 2.5308(7) 85_455 ?
NaX O 2.5308(7) 62 ?
NaX AsT 3.0863 . ?
NaX Si 3.0863 65 ?
NaX AsT 3.0863 65 ?
MgY O 2.0908(7) 64 ?
MgY O 2.0908(7) 62 ?
MgY O 2.0908(7) 58 ?
MgY O 2.0908(7) 16 ?
MgY O 2.0908(7) 14 ?
MgY O 2.0908(7) 10 ?
MgY NaX 3.4505 55_556 ?
MgY CaX 3.4505 49 ?
MgY CaX 3.4505 28_444 ?
MgY CaX 3.4505 76 ?
MgY CaX 3.4505 7_554 ?
AsT O 1.6897(7) 17_556 ?
AsT O 1.6897(7) 96_545 ?
AsT O 1.6897(7) 95_565 ?
AsT O 1.6897(7) 42_544 ?
AsT CaX 3.0862 50_656 ?
AsT NaX 3.0862 50_656 ?
O Si 1.6897(7) 17_556 ?
O AsT 1.6897(7) 17_556 ?
O MnY 2.0908(7) 11 ?
O MgY 2.0908(7) 11 ?
O NaX 2.4143(8) 49_556 ?
O CaX 2.4143(8) 49_556 ?
O CaX 2.5308(7) 53_566 ?
O NaX 2.5308(7) 53_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 NaX O 116.95(3) 64 95_565 ?
O NaX O 162.48(4) 64 96_545 ?
O NaX O 65.99(3) 95_565 96_545 ?
O NaX O 65.99(3) 64 49_556 ?
O NaX O 162.48(4) 95_565 49_556 ?
O NaX O 116.95(3) 96_545 49_556 ?
O NaX O 91.934(19) 64 69_656 ?
O NaX O 122.846(16) 95_565 69_656 ?
O NaX O 73.53(3) 96_545 69_656 ?
O NaX O 72.99(3) 49_556 69_656 ?
O NaX O 72.99(3) 64 52_666 ?
O NaX O 73.53(3) 95_565 52_666 ?
O NaX O 122.846(16) 96_545 52_666 ?
O NaX O 91.934(19) 49_556 52_666 ?
O NaX O 162.25(3) 69_656 52_666 ?
O NaX O 122.846(16) 64 85_455 ?
O NaX O 91.934(19) 95_565 85_455 ?
O NaX O 72.99(3) 96_545 85_455 ?
O NaX O 73.53(3) 49_556 85_455 ?
O NaX O 113.14(3) 69_656 85_455 ?
O NaX O 69.80(3) 52_666 85_455 ?
O NaX O 73.53(3) 64 62 ?
O NaX O 72.99(3) 95_565 62 ?
O NaX O 91.934(19) 96_545 62 ?
O NaX O 122.846(16) 49_556 62 ?
O NaX O 69.80(3) 69_656 62 ?
O NaX O 113.14(3) 52_666 62 ?
O NaX O 162.25(3) 85_455 62 ?
O NaX AsT 147.004(17) 64 . ?
O NaX AsT 32.996(17) 95_565 . ?
O NaX AsT 32.996(17) 96_545 . ?
O NaX AsT 147.004(17) 49_556 . ?
O NaX AsT 98.877(16) 69_656 . ?
O NaX AsT 98.877(16) 52_666 . ?
O NaX AsT 81.123(16) 85_455 . ?
O NaX AsT 81.123(16) 62 . ?
O NaX Si 32.996(17) 64 65 ?
O NaX Si 147.004(17) 95_565 65 ?
O NaX Si 147.004(17) 96_545 65 ?
O NaX Si 32.996(17) 49_556 65 ?
O NaX Si 81.123(16) 69_656 65 ?
O NaX Si 81.123(16) 52_666 65 ?
O NaX Si 98.877(16) 85_455 65 ?
O NaX Si 98.877(16) 62 65 ?
AsT NaX Si 180.0 . 65 ?
O NaX AsT 32.996(17) 64 65 ?
O NaX AsT 147.004(17) 95_565 65 ?
O NaX AsT 147.004(17) 96_545 65 ?
O NaX AsT 32.996(17) 49_556 65 ?
O NaX AsT 81.123(16) 69_656 65 ?
O NaX AsT 81.123(16) 52_666 65 ?
O NaX AsT 98.877(16) 85_455 65 ?
O NaX AsT 98.877(16) 62 65 ?
AsT NaX AsT 180.0 . 65 ?
Si NaX AsT 0.0 65 65 ?
O MgY O 90.17(3) 64 62 ?
O MgY O 90.17(3) 64 58 ?
O MgY O 90.17(3) 62 58 ?
O MgY O 180.00(6) 64 16 ?
O MgY O 89.83(3) 62 16 ?
O MgY O 89.83(3) 58 16 ?
O MgY O 89.83(3) 64 14 ?
O MgY O 180.00(6) 62 14 ?
O MgY O 89.83(3) 58 14 ?
O MgY O 90.17(3) 16 14 ?
O MgY O 89.83(3) 64 10 ?
O MgY O 89.83(3) 62 10 ?
O MgY O 180.000(15) 58 10 ?
O MgY O 90.17(3) 16 10 ?
O MgY O 90.17(3) 14 10 ?
O MgY NaX 43.60(2) 64 . ?
O MgY NaX 46.82(2) 62 . ?
O MgY NaX 94.06(2) 58 . ?
O MgY NaX 136.40(2) 16 . ?
O MgY NaX 133.18(2) 14 . ?
O MgY NaX 85.94(2) 10 . ?
O MgY NaX 85.94(2) 64 55_556 ?
O MgY NaX 136.40(2) 62 55_556 ?
O MgY NaX 133.18(2) 58 55_556 ?
O MgY NaX 94.06(2) 16 55_556 ?
O MgY NaX 43.60(2) 14 55_556 ?
O MgY NaX 46.82(2) 10 55_556 ?
NaX MgY NaX 113.6 . 55_556 ?
O MgY CaX 136.40(2) 64 49 ?
O MgY CaX 133.18(2) 62 49 ?
O MgY CaX 85.94(2) 58 49 ?
O MgY CaX 43.60(2) 16 49 ?
O MgY CaX 46.82(2) 14 49 ?
O MgY CaX 94.06(2) 10 49 ?
NaX MgY CaX 180.0 . 49 ?
NaX MgY CaX 66.4 55_556 49 ?
O MgY CaX 46.82(2) 64 28_444 ?
O MgY CaX 94.06(2) 62 28_444 ?
O MgY CaX 43.60(2) 58 28_444 ?
O MgY CaX 133.18(2) 16 28_444 ?
O MgY CaX 85.94(2) 14 28_444 ?
O MgY CaX 136.40(2) 10 28_444 ?
NaX MgY CaX 66.4 . 28_444 ?
NaX MgY CaX 113.6 55_556 28_444 ?
CaX MgY CaX 113.6 49 28_444 ?
O MgY CaX 133.18(2) 64 76 ?
O MgY CaX 85.94(2) 62 76 ?
O MgY CaX 136.40(2) 58 76 ?
O MgY CaX 46.82(2) 16 76 ?
O MgY CaX 94.06(2) 14 76 ?
O MgY CaX 43.60(2) 10 76 ?
NaX MgY CaX 113.6 . 76 ?
NaX MgY CaX 66.4 55_556 76 ?
CaX MgY CaX 66.4 49 76 ?
CaX MgY CaX 180.0 28_444 76 ?
O MgY CaX 94.06(2) 64 7_554 ?
O MgY CaX 43.60(2) 62 7_554 ?
O MgY CaX 46.82(2) 58 7_554 ?
O MgY CaX 85.94(2) 16 7_554 ?
O MgY CaX 136.40(2) 14 7_554 ?
O MgY CaX 133.18(2) 10 7_554 ?
NaX MgY CaX 66.4 . 7_554 ?
NaX MgY CaX 180.0 55_556 7_554 ?
CaX MgY CaX 113.6 49 7_554 ?
CaX MgY CaX 66.4 28_444 7_554 ?
CaX MgY CaX 113.6 76 7_554 ?
O AsT O 113.24(3) 17_556 96_545 ?
O AsT O 113.24(3) 17_556 95_565 ?
O AsT O 102.18(5) 96_545 95_565 ?
O AsT O 102.18(5) 17_556 42_544 ?
O AsT O 113.24(3) 96_545 42_544 ?
O AsT O 113.24(3) 95_565 42_544 ?
O AsT NaX 128.91(3) 17_556 . ?
O AsT NaX 51.09(3) 96_545 . ?
O AsT NaX 51.09(3) 95_565 . ?
O AsT NaX 128.91(3) 42_544 . ?
O AsT CaX 51.09(3) 17_556 50_656 ?
O AsT CaX 128.91(3) 96_545 50_656 ?
O AsT CaX 128.91(3) 95_565 50_656 ?
O AsT CaX 51.09(3) 42_544 50_656 ?
NaX AsT CaX 180.0 . 50_656 ?
O AsT NaX 51.09(3) 17_556 50_656 ?
O AsT NaX 128.91(3) 96_545 50_656 ?
O AsT NaX 128.91(3) 95_565 50_656 ?
O AsT NaX 51.09(3) 42_544 50_656 ?
NaX AsT NaX 180.0 . 50_656 ?
CaX AsT NaX 0.0 50_656 50_656 ?
Si O AsT 0.0 17_556 17_556 ?
Si O MnY 131.47(4) 17_556 11 ?
AsT O MnY 131.47(4) 17_556 11 ?
Si O MgY 131.47(4) 17_556 11 ?
AsT O MgY 131.47(4) 17_556 11 ?
MnY O MgY 0.0 11 11 ?
Si O NaX 95.92(3) 17_556 49_556 ?
AsT O NaX 95.92(3) 17_556 49_556 ?
MnY O NaX 99.73(3) 11 49_556 ?
MgY O NaX 99.73(3) 11 49_556 ?
Si O CaX 95.92(3) 17_556 49_556 ?
AsT O CaX 95.92(3) 17_556 49_556 ?
MnY O CaX 99.73(3) 11 49_556 ?
MgY O CaX 99.73(3) 11 49_556 ?
NaX O CaX 0.0 49_556 49_556 ?
Si O CaX 126.00(4) 17_556 53_566 ?
AsT O CaX 126.00(4) 17_556 53_566 ?
MnY O CaX 96.13(3) 11 53_566 ?
MgY O CaX 96.13(3) 11 53_566 ?
NaX O CaX 99.68(3) 49_556 53_566 ?
CaX O CaX 99.68(3) 49_556 53_566 ?
Si O NaX 126.00(4) 17_556 53_566 ?
AsT O NaX 126.00(4) 17_556 53_566 ?
MnY O NaX 96.13(3) 11 53_566 ?
MgY O NaX 96.13(3) 11 53_566 ?
NaX O NaX 99.68(3) 49_556 53_566 ?
CaX O NaX 99.68(3) 49_556 53_566 ?
CaX O NaX 0.0 53_566 53_566 ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              36.25
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.373
_refine_diff_density_min   -0.371
_refine_diff_density_rms    0.082