data_Kalithallite


_chemical_name_mineral             Kalithallite
_chemical_formula_moiety           'Cl6 K2.72 O1.714 Tl0.951 Zn0.049, 0.286(O)'
_chemical_formula_sum              'Cl6 K2.72 O2 Tl0.95 Zn0.05'
_chemical_formula_weight           548.6814
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             139
_space_group_name_H-M_alt          'I 4/m m m'
_space_group_name_Hall             '-I 4 2'
_symmetry_Int_Tables_number        139

loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 'x, y, z'
 2 '-y, x, z'
 3 '-x, -y, z'
 4 'y, -x, z'
 5 'x, -y, -z'
 6 'y, x, -z'
 7 '-x, y, -z'
 8 '-y, -x, -z'
 9 '-x, -y, -z'
 10 'y,-x,-z'
 11 'x, y, -z'
 12 '-y, x, -z'
 13 '-x, y, z'
 14 '-y, -x, z'
 15 'x, -y, z'
 16 'y, x, z'
 17 '1/2+x, 1/2+y, 1/2+z'
 18 '1/2-y, 1/2+x, 1/2+z'
 19 '1/2-x, 1/2-y, 1/2+z'
 20 '1/2+y, 1/2-x, 1/2+z'
 21 '1/2+x, 1/2-y, 1/2-z'
 22 '1/2+y, 1/2+x, 1/2-z'
 23 '1/2-x, 1/2+y, 1/2-z'
 24 '1/2-y, 1/2-x, 1/2-z'
 25 '1/2-x, 1/2-y, 1/2-z'
 26 '1/2+y, 1/2-x, 1/2-z'
 27 '1/2+x, 1/2+y, 1/2-z'
 28 '1/2-y, 1/2+x, 1/2-z'
 29 '1/2-x, 1/2+y, 1/2+z'
 30 '1/2-y, 1/2-x, 1/2+z'
 31 '1/2+x, 1/2-y, 1/2+z'
 32 '1/2+y, 1/2+x, 1/2+z'

_cell_length_a                     15.9333(5)
_cell_length_b                     15.9333(5)
_cell_length_c                     18.1008(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       4595.22(36)
_cell_formula_units_Z              14
_exptl_crystal_description         'powder'
_cell_measurement_temperature      297(2)
_exptl_absorpt_coefficient_mu      55.29(1)
_exptl_crystal_density_diffrn      2.7758(3)
_diffrn_ambient_temperature        297(2)
_diffrn_detector_type              'curved image plate'
_diffrn_measurement_device_type    diffractometer
_diffrn_radiation_monochromator    'mirror'
_diffrn_radiation_probe            'X-ray'
_diffrn_radiation_type             'CoK\a'
_diffrn_radiation_wavelength       1.79021
_diffrn_source                     'rotating anode'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'TOPAS'
_diffrn_measured_fraction_theta_full 1.000
_refine_ls_goodness_of_fit_all     2.65
_refine_ls_R_I_factor              0.55

_pd_meas_2theta_range_inc          0.02
_pd_meas_2theta_range_max          130.00
_pd_meas_2theta_range_min          5.00
_pd_meas_number_of_points          6250
_pd_proc_2theta_range_inc          0.01
_pd_proc_2theta_range_max          130.00
_pd_proc_2theta_range_min          5.00
_pd_proc_ls_prof_chi2              2.65
_pd_proc_ls_prof_R_expected        0.28
_pd_proc_ls_prof_R_factor          0.56
_pd_proc_ls_prof_wR_factor         0.75

loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  _atom_site_B_iso_or_equiv
 Tl1 Tl 2 0 0 0 0.66(1) 2.0(3)
 Zn1 Zn 2 0 0 0 0.34(1) 2.0(3)
 Tl2 Tl 4 0 0.5 0 1 2.5(1)
 Tl3 Tl 8 0.25 0.25 0.25 1 2.2(1)
 Cl1 Cl 4 0 0 0.1353(11) 1 2.8(1)
 Cl2 Cl 8 0.1579(8) 0 0 1 2.8(1)
 Cl3 Cl 8 0 0.5 0.1391(6) 1 2.8(1)
 Cl4 Cl 16 0.3847(3) 0.1153(3) 0 1 2.8(1)
 Cl5 Cl 16 0.1798(2) -0.1798(2) 0.3597(5) 1 2.8(1)
 Cl6 Cl 16 0.1624(2) -0.1624(2) 0.1614(6) 1 2.8(1)
 Cl7 Cl 16 0.3602(3) 0.8602(3) 0.25 1 2.8(1)
 K1 K 8 0.2177(5) 0.2177(5) 0 1 4.5(5)
 K2 K 16 0 0.2966(6) 0.1316(7) 1 4.2(4)
 K3 K 16 0 0.2756(7) 0.3870(7) 1 4.6(4)
 O1 O 4 0 0 0.409(2) 1 1.9(6)
 O2 O 8 0.131(2) 0 0.5 1 1.9(6)
 O3 O 16 0 0.154(1) 0.283(1) 1 1.9(6)

_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 Tl2 Cl3 2.518(11) . . yes
 Tl2 Cl4 2.598(5) . 2_555 yes
 Tl2 Cl4 2.598(5) . 4_565 yes
 Tl2 Cl3 2.518(11) . 5_565 yes
 Tl2 Cl4 2.598(5) . 6_555 yes
 Tl2 Cl4 2.598(5) . 8_565 yes
 Tl1 Cl1 2.45(2) . . yes
 Tl1 Cl2 2.516(13) . . yes
 Tl1 Cl2 2.516(13) . 2_555 yes
 Tl1 Cl2 2.516(13) . 3_555 yes
 Tl1 Cl2 2.516(13) . 4_555 yes
 Tl1 Cl1 2.45(2) . 5_555 yes

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 Cl3 Tl2 Cl4 90.00 . . 2_555 yes
 Cl3 Tl2 Cl4 90.00 . . 4_565 yes
 Cl3 Tl2 Cl3 180.00 . . 5_565 yes
 Cl3 Tl2 Cl4 90.00 . . 6_555 yes
 Cl3 Tl2 Cl4 90.00 . . 8_565 yes
 Cl4 Tl2 Cl4 180.00 2_555 . 4_565 yes
 Cl3 Tl2 Cl4 90.00 5_565 . 2_555 yes
 Cl4 Tl2 Cl4 90.00(15) 2_555 . 6_555 yes
 Cl4 Tl2 Cl4 90.00(15) 2_555 . 8_565 yes
 Cl3 Tl2 Cl4 90.00 5_565 . 4_565 yes
 Cl4 Tl2 Cl4 90.00(15) 4_565 . 6_555 yes
 Cl4 Tl2 Cl4 90.00(15) 4_565 . 8_565 yes
 Cl3 Tl2 Cl4 90.00 5_565 . 6_555 yes
 Cl3 Tl2 Cl4 90.00 5_565 . 8_565 yes
 Cl4 Tl2 Cl4 180.00 6_555 . 8_565 yes
 Cl1 Tl1 Cl2 90.00(1) . . . yes
 Cl1 Tl1 Cl2 90.00(1) . . 2_555 yes
 Cl1 Tl1 Cl2 90.00(1) . . 3_555 yes
 Cl1 Tl1 Cl2 90.00(1) . . 4_555 yes
 Cl1 Tl1 Cl1 180.00 . . 5_555 yes
 Cl2 Tl1 Cl2 90.00 . . 2_555 yes
 Cl2 Tl1 Cl2 180.00 . . 3_555 yes
 Cl2 Tl1 Cl2 90.00 . . 4_555 yes
 Cl1 Tl1 Cl2 90.00(1) 5_555 . . yes
 Cl2 Tl1 Cl2 90.00 2_555 . 3_555 yes
 Cl2 Tl1 Cl2 180.00 2_555 . 4_555 yes
 Cl1 Tl1 Cl2 90.00(1) 5_555 . 2_555 yes
 Cl2 Tl1 Cl2 90.00 3_555 . 4_555 yes
 Cl1 Tl1 Cl2 90.00(1) 5_555 . 3_555 yes
 Cl1 Tl1 Cl2 90.00(1) 5_555 . 4_555 yes

# start Validation Reply Form
_vrf_PLAT306_Kalithallite
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O1 Check 
RESPONSE: These are the water molecules.
;
# end Validation Reply Form