#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/57/2105798.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_2105798
loop_
_publ_author_name
'Fábry, Jan'
'Havlák, Lubomír'
'Dušek, Michal'
'Vaněk, Přemysl'
'Drahokoupil, Jan'
'Jurek, Karel'
_publ_section_title
;
 Structure determination of KLaS₂, KPrS₂, KEuS₂, KGdS₂, KLuS₂,
 KYS₂, RbYS₂, NaLaS₂ and crystal-chemical analysis of the group 1
 and thallium(I) rare-earth sulfide series
;
_journal_coeditor_code           BP5060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              360
_journal_page_last               371
_journal_paper_doi               10.1107/S2052520613034574
_journal_volume                  70
_journal_year                    2014
_chemical_formula_structural     'K1 La1 S2'
_chemical_formula_sum            'K La S2'
_chemical_formula_weight         242.1
_chemical_name_systematic
;
Potassium Lanthanum sulfide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.2651(4)
_cell_length_b                   4.2651(4)
_cell_length_c                   21.929(3)
_cell_measurement_reflns_used    607
_cell_measurement_temperature    299.9(2)
_cell_measurement_theta_max      28.7980
_cell_measurement_theta_min      5.5640
_cell_volume                     345.47(7)
_computing_cell_refinement
;
CrysAlis PRO
;
_computing_data_collection
;
CrysAlis PRO (Agilent Technologies, 2012)
;
_computing_data_reduction
;
CrysAlis PRO
;
_computing_molecular_graphics
;
DIAMOND 3.0
(Brandenburg, K. - Crystal Impact, GbR, Bonn,
Germany, 2010).
;
_computing_publication_material
;
JANA2006 (Petříček et. al., 2006)
;
_computing_structure_refinement
;
JANA2006 (Petříček et. al., 2006)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      299.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            909
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         5.58
_exptl_absorpt_coefficient_mu    10.867
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis Pro, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.4903
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.1572
_exptl_crystal_size_mid          0.1095
_exptl_crystal_size_min          0.0426
_refine_diff_density_max         2.50
_refine_diff_density_min         -1.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.03
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         226
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.0097
_refine_ls_shift/su_mean         0.0049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                224
_reflns_number_total             226
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            bp5060sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'K1 La1 S2'
_cod_database_code               2105798
_cod_database_fobs_code          2105798
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 -x+y,y,z
12 x,x-y,z
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 x-y+2/3,-y+1/3,-z+1/3
18 -x+2/3,-x+y+1/3,-z+1/3
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+1/3
23 -x+y+2/3,y+1/3,z+1/3
24 x+2/3,x-y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+2/3
29 x-y+1/3,-y+2/3,-z+2/3
30 -x+1/3,-x+y+2/3,-z+2/3
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+2/3
35 -x+y+1/3,y+2/3,z+2/3
36 x+1/3,x-y+2/3,z+2/3
loop_
_atom_site_type_symbol
_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_occupancy
_atom_site_symmetry_multiplicity
S S1 0 0 0.23718(11) 0.0117(7) Uani d 1 6
La La1 0.333333 0.666667 0.166667 0.0108(3) Uani d 1 3
K K1 0 0 0 0.0204(9) Uani d 1 3
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K 0.201 0.249 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
La -0.287 2.452 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.125 0.123 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -31 0.0213
1 4 15 0.0356
5 -5 -7 0.0454
-1 0 31 0.0213
-5 6 3 0.0718
-5 0 -6 0.0357
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S1 S1 S1 16_445 16_455 65.30(5)
S1 S1 S1 16_445 16_555 65.30(5)
S1 S1 La1 16_445 1_445 47.18(3)
S1 S1 La1 16_445 1_545 47.18(3)
S1 S1 La1 16_445 . 96.41(7)
S1 S1 K1 16_445 13_445 92.04(3)
S1 S1 K1 16_445 13_455 138.194(17)
S1 S1 K1 16_445 13_555 138.194(17)
S1 S1 S1 16_455 16_555 65.30(5)
S1 S1 La1 16_455 1_445 47.18(3)
S1 S1 La1 16_455 1_545 96.41(7)
S1 S1 La1 16_455 . 47.18(3)
S1 S1 K1 16_455 13_445 138.194(17)
S1 S1 K1 16_455 13_455 92.04(3)
S1 S1 K1 16_455 13_555 138.194(17)
S1 S1 La1 16_555 1_445 96.41(7)
S1 S1 La1 16_555 1_545 47.18(3)
S1 S1 La1 16_555 . 47.18(3)
S1 S1 K1 16_555 13_445 138.194(17)
S1 S1 K1 16_555 13_455 138.194(17)
S1 S1 K1 16_555 13_555 92.04(3)
La1 S1 La1 1_445 1_545 94.35(6)
La1 S1 La1 1_445 . 94.35(6)
La1 S1 K1 1_445 13_445 91.389(13)
La1 S1 K1 1_445 13_455 91.389(12)
La1 S1 K1 1_445 13_555 171.55(8)
La1 S1 La1 1_545 . 94.35(6)
La1 S1 K1 1_545 13_445 91.389(12)
La1 S1 K1 1_545 13_455 171.55(8)
La1 S1 K1 1_545 13_555 91.389(12)
La1 S1 K1 . 13_445 171.55(8)
La1 S1 K1 . 13_455 91.389(12)
La1 S1 K1 . 13_555 91.389(13)
K1 S1 K1 13_445 13_455 82.26(5)
K1 S1 K1 13_445 13_555 82.26(5)
K1 S1 K1 13_455 13_555 82.26(5)
S1 La1 S1 . 1_565 94.35(4)
S1 La1 S1 . 1_665 94.35(4)
S1 La1 S1 . 16_455 85.65(4)
S1 La1 S1 . 16_555 85.65(4)
S1 La1 S1 . 16_565 180.0(5)
S1 La1 S1 1_565 1_665 94.35(4)
S1 La1 S1 1_565 16_455 85.65(4)
S1 La1 S1 1_565 16_555 180.0(5)
S1 La1 S1 1_565 16_565 85.65(4)
S1 La1 S1 1_665 16_455 180.0(5)
S1 La1 S1 1_665 16_555 85.65(4)
S1 La1 S1 1_665 16_565 85.65(4)
S1 La1 S1 16_455 16_555 94.35(4)
S1 La1 S1 16_455 16_565 94.35(4)
S1 La1 S1 16_555 16_565 94.35(4)
S1 K1 S1 25_444 25_544 82.26(4)
S1 K1 S1 25_444 25_554 82.26(4)
S1 K1 S1 25_444 16_445 97.74(4)
S1 K1 S1 25_444 16_455 97.74(4)
S1 K1 S1 25_444 16_555 180.0(5)
S1 K1 S1 25_544 25_554 82.26(4)
S1 K1 S1 25_544 16_445 97.74(4)
S1 K1 S1 25_544 16_455 180.0(5)
S1 K1 S1 25_544 16_555 97.74(4)
S1 K1 S1 25_554 16_445 180.0(5)
S1 K1 S1 25_554 16_455 97.74(4)
S1 K1 S1 25_554 16_555 97.74(4)
S1 K1 S1 16_445 16_455 82.26(4)
S1 K1 S1 16_445 16_555 82.26(4)
S1 K1 S1 16_455 16_555 82.26(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 S1 16_445 3.953(3)
S1 S1 16_455 3.953(3)
S1 S1 16_555 3.953(3)
S1 La1 1_445 2.9076(15)
S1 La1 1_545 2.9076(14)
S1 La1 . 2.9076(15)
S1 K1 13_445 3.2420(17)
S1 K1 13_455 3.2420(17)
S1 K1 13_555 3.2420(17)
