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#$Date: 2008-11-24 19:54:00 +0000 (Mon, 24 Nov 2008) $
#$Revision: 496 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002081.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2002081
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 126
_journal_page_last 129
_publ_section_title
;
Synthesis and Structures of the Quaternary Sulfides K~0.5~Zr~0.5~In~0.5~S~2~ and
K~0.5~Cr~0.5~Sn~0.5~S~2~
;
loop_
_publ_author_name
'Wu, Ping'
'Ibers, James A.'
_chemical_formula_moiety 'K0.5 Cr0.5 Sn0.5 S2'
_chemical_formula_sum 'K0.5 Cr0.5 Sn0.5 S2'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_formula_weight 169.02
_chemical_melting_point ?
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'R -3 m'
_symmetry_space_group_name_Hall ?
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/3-x,1/3-y,1/3-z'
'1/3-x,2/3-y,2/3-z'
'1/3+x,2/3+y,z-1/3'
'2/3+x,1/3+y,1/3+z'
'1/3+x,2/3+y,2/3+z'
'-x,-y,-z'
'2/3-x,1/3-y,1/3-z'
'1/3-x,2/3-y,2/3-z'
'-y,x-y,z'
'2/3-y,1/3+x-y,1/3+z'
'1/3-y,2/3+x-y,2/3+z'
'y,-x+y,-z'
'2/3+y,1/3-x+y,1/3-z'
'1/3+y,2/3-x+y,2/3-z'
'-x+y,-x,z'
'2/3-x+y,1/3-x,1/3+z'
'1/3-x+y,2/3-x,2/3+z'
'x-y,x,-z'
'2/3+x-y,1/3+x,1/3-z'
'1/3+x-y,2/3+x,2/3-z'
'y,x,-z'
'2/3+y,1/3+x,1/3-z'
'1/3+y,2/3+x,2/3-z'
'-y,-x,z'
'2/3-y,1/3-x,1/3+z'
'1/3-y,2/3-x,2/3+z'
'x-y,-y,-z'
'2/3+x-y,1/3-y,1/3-z'
'1/3+x-y,2/3-y,2/3-z'
'-x+y,y,z'
'2/3-x+y,1/3+y,1/3+z'
'1/3-x+y,2/3+y,2/3+z'
'-x,-x+y,-z'
'2/3-x,1/3-x+y,1/3-z'
'1/3-x,2/3-x+y,2/3-z'
'x,x-y,z'
'2/3+x,1/3+x-y,1/3+z'
'1/3+x,2/3+x-y,2/3+z'
_cell_length_a 3.5786(5)
_cell_length_b 3.5786(5)
_cell_length_c 24.832(5)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_cell_volume 275.40(10)
_cell_formula_units_Z 3
_cell_measurement_reflns_used 24
_cell_measurement_theta_min 15.5
_cell_measurement_theta_max 20
_cell_measurement_temperature 115
_exptl_crystal_description Plate
_exptl_crystal_colour Black
_exptl_crystal_size_max 0.13
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_min 0.006
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 3.06
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_F_000 '157.030 (including anomalous dispersion)'
_exptl_absorpt_coefficient_mu 6.41
_exptl_absorpt_correction_type analytical
_exptl_absorpt_correction_T_min 0.645
_exptl_absorpt_correction_T_max 0.962
_diffrn_ambient_temperature 115
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.7093
_diffrn_radiation_source 'X-ray tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method \w-2\q
_diffrn_reflns_number 2191
_diffrn_reflns_av_R_equivalents 0.091
_diffrn_reflns_av_sigmaI/netI ?
_diffrn_reflns_theta_min 1.4
_diffrn_reflns_theta_max 39.5
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_k_max 6
_diffrn_reflns_limit_l_min -43
_diffrn_reflns_limit_l_max 43
_diffrn_reflns_reduction_process 'symmetry equivalent date averaged'
_diffrn_standards_number 6
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 180
_diffrn_standards_decay_% 0
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -3 -8
-3 2 -8
2 -3 8
1 2 8
2 0 -10
-2 3 10
_reflns_number_total 259
_reflns_number_observed 259
_reflns_observed_criterion All
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_R_factor_all ?
_refine_ls_R_factor_obs ?
_refine_ls_wR_factor_all 0.100
_refine_ls_wR_factor_obs 0.100
_refine_ls_goodness_of_fit_all 1.91
_refine_ls_goodness_of_fit_obs 1.91
_refine_ls_restrained_S_all ?
_refine_ls_restrained_S_obs ?
_refine_ls_number_reflns 259
_refine_ls_number_parameters 9
_refine_ls_number_restraints 0
_refine_ls_number_constraints 0
_refine_ls_hydrogen_treatment ?
_refine_ls_weighting_scheme '1/[\s^2^(F^2^)+(0.04F^2^)^2^]^1/2^'
_refine_ls_shift/esd_max 0.088
_refine_ls_shift/esd_mean 0.026
_refine_diff_density_max 2.4
_refine_diff_density_min 0.7
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cr ? 0.284 0.624 'Cromer (1974); Cromer \& Waber (1974)'
K ? 0.179 0.250 'Cromer (1974); Cromer \& Waber (1974)'
S ? 0.110 0.124 'Cromer (1974); Cromer \& Waber (1974)'
Sn ? -0.873 1.424 'Cromer (1974); Cromer \& Waber (1974)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Cr/Sn 0 0 0 Uani d S 0.5 ? Cr/Sn
K 0 0 0.1670(3)   Uani d S 0.25 ? K
S 0 0 0.38864(5)   Uani d S 1.0 ? S