 
data_z 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             EuZrS3 
_chemical_melting_point           ? 
_chemical_formula_moiety          EuZrS3  
_chemical_formula_sum 
 'Eu S3 Zr' 
_chemical_formula_weight          339.36 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'S'  'S'   0.1246   0.1234 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Zr'  'Zr'  -2.9673   0.5597 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Eu'  'Eu'  -0.1578   3.6682 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    Pnma 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, y, -z-1/2' 
 'x, -y-1/2, z' 
 '-x-1/2, y-1/2, z-1/2' 
 
_cell_length_a                    8.465(3) 
_cell_length_b                    3.8075(10) 
_cell_length_c                    13.823(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      445.5(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     1328 
_cell_measurement_theta_min       2.82 
_cell_measurement_theta_max       27.43
 
_exptl_crystal_description        block 
_exptl_crystal_colour             black 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     5.059 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              604 
_exptl_absorpt_coefficient_mu     17.477 
_exptl_absorpt_correction_type    'MULTI-SCAN' 
_exptl_absorpt_correction_T_min   0.2739 
_exptl_absorpt_correction_T_max   0.3353 
_exptl_absorpt_process_details    'sadabs; Bruker, 2000' 
 
_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   'Bruker APEX II CCD'  
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1869 
_diffrn_reflns_av_R_equivalents   0.0253 
_diffrn_reflns_av_sigmaI/netI     0.0241 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -4 
_diffrn_reflns_limit_k_max        4 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          25.50 
_reflns_number_total              476 
_reflns_number_gt                 434 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART (Bruker, 2000)'       
_computing_cell_refinement        'SMART'                      
_computing_data_reduction         'SAINT (Bruker, 2000)'       
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL'                    
_computing_publication_material   'SHELXTL'                    
 
_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)+(0.0105P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    ?
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0110(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          476 
_refine_ls_number_parameters      32 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0184 
_refine_ls_R_factor_gt            0.0147 
_refine_ls_wR_factor_ref          0.0280 
_refine_ls_wR_factor_gt           0.0270 
_refine_ls_goodness_of_fit_ref    1.022 
_refine_ls_restrained_S_all       1.022 
_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 
Eu1 Eu 0.56682(3) 0.2500 0.678718(17) 0.01075(12) Uani 1 2 d S . . 
Zr1 Zr 0.82742(5) 0.2500 0.44259(3) 0.00643(14) Uani 1 2 d S . . 
S1 S 0.48222(15) 0.2500 0.89258(8) 0.0072(3) Uani 1 2 d S . . 
S2 S 0.29508(16) -0.2500 0.71733(9) 0.0093(3) Uani 1 2 d S . . 
S3 S 0.33872(14) 0.2500 0.48601(9) 0.0089(3) Uani 1 2 d S . . 
 
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 
Eu1 0.01424(19) 0.00773(17) 0.01029(16) 0.000 0.00086(11) 0.000 
Zr1 0.0069(3) 0.0060(2) 0.0065(2) 0.000 -0.00119(18) 0.000 
S1 0.0077(7) 0.0077(6) 0.0061(6) 0.000 0.0009(5) 0.000 
S2 0.0110(8) 0.0088(6) 0.0081(6) 0.000 -0.0012(5) 0.000 
S3 0.0085(7) 0.0077(6) 0.0105(6) 0.000 0.0014(5) 0.000 
 
_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 
Eu1 S2 3.0333(12) . ? 
Eu1 S2 3.0333(12) 1_565 ? 
Eu1 S1 3.0417(14) . ? 
Eu1 S2 3.0696(11) 6_667 ? 
Eu1 S2 3.0696(11) 6_657 ? 
Eu1 S3 3.0739(11) 5_656 ? 
Eu1 S3 3.0739(11) 5_666 ? 
Eu1 S3 3.2900(14) . ? 
Eu1 Eu1 3.8075(10) 1_565 ? 
Eu1 Eu1 3.8075(10) 1_545 ? 
Eu1 Zr1 3.9395(10) . ? 
Zr1 S2 2.4417(14) 5_656 ? 
Zr1 S3 2.5644(10) 5_656 ? 
Zr1 S3 2.5644(10) 5_666 ? 
Zr1 S1 2.5882(10) 2_664 ? 
Zr1 S1 2.5882(10) 2_654 ? 
Zr1 S1 2.6284(14) 6_657 ? 
S1 Zr1 2.5882(10) 2_665 ? 
S1 Zr1 2.5882(10) 2_655 ? 
S1 Zr1 2.6284(14) 6_557 ? 
S2 Zr1 2.4417(14) 5_656 ? 
S2 Eu1 3.0333(12) 1_545 ? 
S2 Eu1 3.0696(11) 6_547 ? 
S2 Eu1 3.0696(11) 6_557 ? 
S3 Zr1 2.5644(10) 5_656 ? 
S3 Zr1 2.5644(10) 5_666 ? 
S3 Eu1 3.0739(11) 5_656 ? 
S3 Eu1 3.0739(11) 5_666 ? 
 
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 
S2 Eu1 S2 77.75(4) . 1_565 ? 
S2 Eu1 S1 69.54(3) . . ? 
S2 Eu1 S1 69.54(3) 1_565 . ? 
S2 Eu1 S2 141.652(17) . 6_667 ? 
S2 Eu1 S2 90.33(2) 1_565 6_667 ? 
S1 Eu1 S2 72.14(3) . 6_667 ? 
S2 Eu1 S2 90.33(2) . 6_657 ? 
S2 Eu1 S2 141.652(17) 1_565 6_657 ? 
S1 Eu1 S2 72.14(3) . 6_657 ? 
S2 Eu1 S2 76.66(4) 6_667 6_657 ? 
S2 Eu1 S3 86.50(3) . 5_656 ? 
S2 Eu1 S3 135.75(3) 1_565 5_656 ? 
S1 Eu1 S3 141.371(18) . 5_656 ? 
S2 Eu1 S3 124.55(4) 6_667 5_656 ? 
S2 Eu1 S3 78.40(3) 6_657 5_656 ? 
S2 Eu1 S3 135.75(3) . 5_666 ? 
S2 Eu1 S3 86.50(3) 1_565 5_666 ? 
S1 Eu1 S3 141.371(18) . 5_666 ? 
S2 Eu1 S3 78.40(3) 6_667 5_666 ? 
S2 Eu1 S3 124.55(4) 6_657 5_666 ? 
S3 Eu1 S3 76.53(3) 5_656 5_666 ? 
S2 Eu1 S3 72.38(3) . . ? 
S2 Eu1 S3 72.38(3) 1_565 . ? 
S1 Eu1 S3 130.44(4) . . ? 
S2 Eu1 S3 138.46(2) 6_667 . ? 
S2 Eu1 S3 138.46(2) 6_657 . ? 
S3 Eu1 S3 63.44(3) 5_656 . ? 
S3 Eu1 S3 63.44(3) 5_666 . ? 
S2 Eu1 Eu1 128.874(19) . 1_565 ? 
S2 Eu1 Eu1 51.126(19) 1_565 1_565 ? 
S1 Eu1 Eu1 90.0 . 1_565 ? 
S2 Eu1 Eu1 51.670(18) 6_667 1_565 ? 
S2 Eu1 Eu1 128.330(18) 6_657 1_565 ? 
S3 Eu1 Eu1 128.268(17) 5_656 1_565 ? 
S3 Eu1 Eu1 51.733(17) 5_666 1_565 ? 
S3 Eu1 Eu1 90.0 . 1_565 ? 
S2 Eu1 Eu1 51.126(19) . 1_545 ? 
S2 Eu1 Eu1 128.874(19) 1_565 1_545 ? 
S1 Eu1 Eu1 90.0 . 1_545 ? 
S2 Eu1 Eu1 128.330(18) 6_667 1_545 ? 
S2 Eu1 Eu1 51.670(18) 6_657 1_545 ? 
S3 Eu1 Eu1 51.732(17) 5_656 1_545 ? 
S3 Eu1 Eu1 128.268(17) 5_666 1_545 ? 
S3 Eu1 Eu1 90.0 . 1_545 ? 
Eu1 Eu1 Eu1 180.000(17) 1_565 1_545 ? 
S2 Eu1 Zr1 124.78(2) . . ? 
S2 Eu1 Zr1 124.78(2) 1_565 . ? 
S1 Eu1 Zr1 159.56(3) . . ? 
S2 Eu1 Zr1 92.03(3) 6_667 . ? 
S2 Eu1 Zr1 92.03(3) 6_657 . ? 
S3 Eu1 Zr1 40.587(19) 5_656 . ? 
S3 Eu1 Zr1 40.587(19) 5_666 . ? 
S3 Eu1 Zr1 69.99(3) . . ? 
Eu1 Eu1 Zr1 90.0 1_565 . ? 
Eu1 Eu1 Zr1 90.0 1_545 . ? 
S2 Zr1 S3 96.63(4) 5_656 5_656 ? 
S2 Zr1 S3 96.63(4) 5_656 5_666 ? 
S3 Zr1 S3 95.87(5) 5_656 5_666 ? 
S2 Zr1 S1 91.30(4) 5_656 2_664 ? 
S3 Zr1 S1 172.01(4) 5_656 2_664 ? 
S3 Zr1 S1 84.16(4) 5_666 2_664 ? 
S2 Zr1 S1 91.30(4) 5_656 2_654 ? 
S3 Zr1 S1 84.16(4) 5_656 2_654 ? 
S3 Zr1 S1 172.01(4) 5_666 2_654 ? 
S1 Zr1 S1 94.71(5) 2_664 2_654 ? 
S2 Zr1 S1 175.23(5) 5_656 6_657 ? 
S3 Zr1 S1 86.55(4) 5_656 6_657 ? 
S3 Zr1 S1 86.55(4) 5_666 6_657 ? 
S1 Zr1 S1 85.48(4) 2_664 6_657 ? 
S1 Zr1 S1 85.48(4) 2_654 6_657 ? 
S2 Zr1 Eu1 120.81(4) 5_656 . ? 
S3 Zr1 Eu1 51.25(2) 5_656 . ? 
S3 Zr1 Eu1 51.25(2) 5_666 . ? 
S1 Zr1 Eu1 124.75(3) 2_664 . ? 
S1 Zr1 Eu1 124.75(3) 2_654 . ? 
S1 Zr1 Eu1 63.96(4) 6_657 . ? 
Zr1 S1 Zr1 94.71(5) 2_665 2_655 ? 
Zr1 S1 Zr1 94.52(4) 2_665 6_557 ? 
Zr1 S1 Zr1 94.52(4) 2_655 6_557 ? 
Zr1 S1 Eu1 96.49(3) 2_665 . ? 
Zr1 S1 Eu1 96.49(3) 2_655 . ? 
Zr1 S1 Eu1 163.71(5) 6_557 . ? 
Zr1 S2 Eu1 99.37(4) 5_656 . ? 
Zr1 S2 Eu1 99.37(4) 5_656 1_545 ? 
Eu1 S2 Eu1 77.75(4) . 1_545 ? 
Zr1 S2 Eu1 99.00(4) 5_656 6_547 ? 
Eu1 S2 Eu1 161.62(5) . 6_547 ? 
Eu1 S2 Eu1 99.82(2) 1_545 6_547 ? 
Zr1 S2 Eu1 99.00(4) 5_656 6_557 ? 
Eu1 S2 Eu1 99.82(2) . 6_557 ? 
Eu1 S2 Eu1 161.62(5) 1_545 6_557 ? 
Eu1 S2 Eu1 76.66(4) 6_547 6_557 ? 
Zr1 S3 Zr1 95.87(5) 5_656 5_666 ? 
Zr1 S3 Eu1 88.16(2) 5_656 5_656 ? 
Zr1 S3 Eu1 152.56(5) 5_666 5_656 ? 
Zr1 S3 Eu1 152.56(5) 5_656 5_666 ? 
Zr1 S3 Eu1 88.16(2) 5_666 5_666 ? 
Eu1 S3 Eu1 76.53(3) 5_656 5_666 ? 
Zr1 S3 Eu1 90.59(4) 5_656 . ? 
Zr1 S3 Eu1 90.59(4) 5_666 . ? 
Eu1 S3 Eu1 116.56(3) 5_656 . ? 
Eu1 S3 Eu1 116.56(3) 5_666 . ? 
 
_diffrn_measured_fraction_theta_max    0.983 
_diffrn_reflns_theta_full              25.50 
_diffrn_measured_fraction_theta_full   0.983 
_refine_diff_density_max    0.568 
_refine_diff_density_min   -0.695 
_refine_diff_density_rms    0.159 
