#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010275
loop_
_publ_author_name
'Sportouch, S.'
'Belin, C.'
'Tillard-Charbonnel, M.'
_publ_section_title
;
 K₅InTe₄.KCl
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1861
_journal_page_last               1862
_journal_paper_doi               10.1107/S0108270194006141
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cl1 In1 K6 Te4'
_chemical_formula_sum            'Cl In K6 Te4'
_chemical_formula_weight         895.26
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_type_scat_source           'Cromer & Mann (1968)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            2
_cell_length_a                   11.288(7)
_cell_length_b                   11.288(7)
_cell_length_c                   8.013(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      6.8
_cell_volume                     884.2(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1935
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.504
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   'empirical (SHELX; Sheldrick, 1976)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.363
_exptl_crystal_description       'thin plate'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.58
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.912
_refine_ls_number_parameters     27
_refine_ls_number_reflns         437
_refine_ls_R_factor_obs          0.0181
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.7761[σ²(F) + 0.00066F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0227
_reflns_number_observed          1837
_reflns_number_total             437
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1081.cif
_cod_data_source_block           du1081a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.7761[\s^2^(F) +
0.00066F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.7761[\s^2^(F) + 0.00066F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Cl1 In1 K6 Te4'
_cod_database_code               2010275
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
y-x,-x,z
-x,-y,1/2+z
y,y-x,1/2+z
x-y,x,1/2+z
-y,-x,z
y-x,y,z
x,x-y,z
y,x,1/2+z
x-y,-y,1/2+z
-x,y-x,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
In .33333 .66667 .20500 .0184(4)
Te(1) .19953(2) .39906 .0985(2) .02120(10)
Te(2) .33333 .66667 .5505(2) .0343(4)
K(1) .12450(10) .2490 .5186(3) .0324(8)
K(2) .52090(10) 1.0418 .3190(3) .0331(6)
Cl .0 .0 .7768(5) .0260(10)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Te(1) In Te(1) 110.83(3) yes
Te(1) In Te(2) 108.07(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
In Te(1) . . 2.7520(10) yes
In Te(2) . . 2.768(2) yes
K(1) Cl . . 3.110(3) yes
K(1) Cl . . 3.194(3) yes
K(1) Te(1) . . 3.472(2) yes
K(1) Te(1) . . 3.673(3) yes
K(1) Te(2) . . 4.092(2) yes
K(2) Te(1) . . 3.539(2) yes
K(2) Te(2) . . 3.571(2) yes
K(2) Te(1) . . 3.718(2) yes
K(2) Te(2) . . 4.110(2) yes
Cl K(1) . . 3.110(3) yes
Cl K(1) . . 3.194(3) yes
