data_2105799_molecule_0
loop_
_publ_author_name
'F\'abry, Jan'
'Havl\'ak, Lubom\'ir'
'Du\<sek, Michal'
'Van\<ek, P\<remysl'
'Drahokoupil, Jan'
'Jurek, Karel'
_publ_section_title
;
 Structure determination of KLaS~2~, KPrS~2~, KEuS~2~, KGdS~2~, KLuS~2~,
 KYS~2~, RbYS~2~, NaLaS~2~ and crystal-chemical analysis of the group 1
 and thallium(I) rare-earth sulfide series
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              360
_journal_page_last               371
_journal_volume                  70
_journal_year                    2014
_[local]_cod_src_chemical_formula_sum 'K Pr S2'
_[local]_cod_src_chemical_name_systematic ' Potassium praseodym sulfide'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   4.1925(3)
_cell_length_b                   4.1925(3)
_cell_length_c                   21.8920(14)
_cell_measurement_temperature    301.5(3)
_diffrn_ambient_temperature      301.5
_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_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.68
_[local]_cod_src_refine_ls_R_factor_all 0.0206
_[local]_cod_src_refine_ls_R_factor_gt 0.0164
_[local]_cod_src_refine_ls_wR_factor_gt 0.0526
_[local]_cod_src_refine_ls_wR_factor_ref 0.0555
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'K Pr S2'
_cod_data_source_file            cif_molecule_173.inp
_cod_data_source_block           2105799
_cell_formula_units_Z            1
_space_group_name_H-M_alt        'P 1'
_cod_molecule_space_group_IT_number 166
_cod_molecule_is_polymer         yes
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_calc_flag
K1 K 0.000000 0.000000 0.000000 0.0169(4) 1 d
S2 S 0.000000 0.000000 0.236180 0.0105(3) 1 d
Pr1 Pr 0.333333 0.666667 0.166667 0.00875(15) 1 d
S2_16_555 S 0.666667 0.333333 0.097153 0.0105(3) 1 d
loop_
_cod_molecule_atom_label
_cod_molecule_atom_orig_label
_cod_molecule_atom_symmetry
_cod_molecule_atom_symop_id
_cod_molecule_atom_symop_xyz
_cod_molecule_atom_transl_id
_cod_molecule_atom_transl_x
_cod_molecule_atom_transl_y
_cod_molecule_atom_transl_z
_cod_molecule_atom_mult
_cod_molecule_atom_mult_ratio
K1 K1 1_555 1 x,y,z 555 0 0 0 3 12
S2 S2 1_555 1 x,y,z 555 0 0 0 6 6
Pr1 Pr1 1_555 1 x,y,z 555 0 0 0 3 12
S2_16_555 S2 16_555 16 y+2/3,x+1/3,-z+1/3 555 0 0 0 6 6
loop_
_cod_molecule_transform_label
_cod_molecule_transform_symop
K1 -y,x-y,z
K1 -x+y,-x,z
K1 y,x,-z
K1 x-y,-y,-z
K1 -x,-x+y,-z
K1 -x,-y,-z
K1 y,-x+y,-z
K1 x-y,x,-z
K1 -y,-x,z
K1 -x+y,y,z
K1 x,x-y,z
S2 -y,x-y,z
S2 -x+y,-x,z
S2 -y,-x,z
S2 -x+y,y,z
S2 x,x-y,z
Pr1 -y,x-y,z
Pr1 -x+y,-x,z
Pr1 -y,-x,z
Pr1 -x+y,y,z
Pr1 x,x-y,z
Pr1 y+2/3,x+1/3,-z+1/3
Pr1 x-y+2/3,-y+1/3,-z+1/3
Pr1 -x+2/3,-x+y+1/3,-z+1/3
Pr1 -x+2/3,-y+1/3,-z+1/3
Pr1 y+2/3,-x+y+1/3,-z+1/3
Pr1 x-y+2/3,x+1/3,-z+1/3
S2_16_555 -x+y,-x,z
S2_16_555 -y,x-y,z
S2_16_555 -y,-x,z
S2_16_555 x,x-y,z
S2_16_555 -x+y,y,z
