data_2002989
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     1998
_journal_volume     B54
_journal_page_first     358
_journal_page_last     364
_chemical_formula_sum     'Tl1.2 In0.8 Se2'
_chemical_formula_weight     495.536
_symmetry_cell_setting     Tetragonal
_symmetry_space_group_name_H-M     'I 4/m c m'
_symmetry_space_group_name_Hall     '-I 4 2c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z'
    '-y, x, z'
    'y, -x, z'
    '-x, y, -z+1/2'
    'x, -y, -z+1/2'
    'y, x, -z+1/2'
    '-y, -x, -z+1/2'
    'x+1/2, y+1/2, z+1/2'
    '-x+1/2, -y+1/2, z+1/2'
    '-y+1/2, x+1/2, z+1/2'
    'y+1/2, -x+1/2, z+1/2'
    '-x+1/2, y+1/2, -z+1'
    'x+1/2, -y+1/2, -z+1'
    'y+1/2, x+1/2, -z+1'
    '-y+1/2, -x+1/2, -z+1'
    '-x, -y, -z'
    'x, y, -z'
    'y, -x, -z'
    '-y, x, -z'
    'x, -y, z-1/2'
    '-x, y, z-1/2'
    '-y, -x, z-1/2'
    'y, x, z-1/2'
    '-x+1/2, -y+1/2, -z+1/2'
    'x+1/2, y+1/2, -z+1/2'
    'y+1/2, -x+1/2, -z+1/2'
    '-y+1/2, x+1/2, -z+1/2'
    'x+1/2, -y+1/2, z'
    '-x+1/2, y+1/2, z'
    '-y+1/2, -x+1/2, z'
    'y+1/2, x+1/2, z'
_cell_length_a     8.0570(10)
_cell_length_b     8.0570(10)
_cell_length_c     6.8300(10)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     443.37(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10.19
_cell_measurement_theta_max     28.15
_cell_measurement_temperature     293(2)
_exptl_crystal_description     parallelepiped
_exptl_crystal_colour     'metallic black'
_exptl_crystal_size_max      .55
_exptl_crystal_size_mid      .17
_exptl_crystal_size_min      .10
_exptl_crystal_density_diffrn     7.410
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     818
_exptl_absorpt_coefficient_mu     63.914
_exptl_absorpt_correction_T_min      .192
_exptl_absorpt_correction_T_max      .661
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoKa
_diffrn_radiation_wavelength      .7107
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Philips PW1100 (upgraded by STOE GmbH)'
_diffrn_measurement_method     \q-2\q
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     1244
_diffrn_reflns_av_R_equivalents      .1215
_diffrn_reflns_av_sigmaI/netI      .1223
_diffrn_reflns_theta_min     3.58
_diffrn_reflns_theta_max     34.99
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     0
_diffrn_reflns_limit_l_max     10
_diffrn_standards_number     3
_diffrn_standards_interval_time     120
_reflns_number_total     284
_reflns_number_gt     238
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .0998
_refine_ls_R_factor_obs      .0870
_refine_ls_wR_factor_ref      .2332
_refine_ls_wR_factor_obs      .2233
_refine_ls_goodness_of_fit_ref     1.105
_refine_ls_restrained_S_all     1.105
_refine_ls_number_reflns     284
_refine_ls_number_parameters     10
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme
       'calc w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+107.0340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max      .005
_refine_ls_shift/su_mean      .002
_refine_diff_density_max     3.26
_refine_diff_density_min     -1.37
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef      .0013(8)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'Tl' 'Tl' -2.8358 9.6688
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'In' 'In'  -.7276 1.3100
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Se' 'Se'  -.0929 2.2259
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Tl  .0000  .0000  .2500  .0351(8) Uani d S 1 . . Tl
    Tl1  .0000  .5000  .2500  .0216(7) Uani d SP  .20 . . Tl
    In  .0000  .5000  .2500  .0216(7) Uani d SP  .80 . . In
    Se  .17590(10)
                  .67590(10)
                            .0000  .0149(7) Uani d S 1 . . Se
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Tl  .0304(8)  .0304(8)  .0445(13)  .000  .000  .000
    Tl1  .0214(9)  .0214(9)  .0219(12)  .000  .000  .000
    In  .0214(9)  .0214(9)  .0219(12)  .000  .000  .000
    Se  .0117(8)  .0117(8)  .0212(13)  -.0004(9)  .000  .000