data_2019542_molecule_0
loop_
_publ_author_name
'F\'abry, Jan'
'Havl\'ak, Lubom\'ir'
'Ku\<cer\'akov\'a, Monika'
'Du\<sek, Michal'
_publ_section_title
;
 Redetermination of NaGdS~2~, NaLuS~2~ and NaYS~2~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              533
_journal_page_last               535
_journal_volume                  70
_journal_year                    2014
_[local]_cod_src_chemical_formula_moiety 'Na Y S2'
_[local]_cod_src_chemical_formula_sum 'Na S2 Y'
_[local]_cod_src_chemical_name_systematic
;
Sodium yttrium sulfide
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.9604(12)
_cell_length_b                   3.9604(12)
_cell_length_c                   19.867(8)
_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       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         29.51
_[local]_cod_src_refine_ls_R_factor_all 0.0331
_[local]_cod_src_refine_ls_R_factor_gt 0.0310
_[local]_cod_src_refine_ls_wR_factor_gt 0.0670
_[local]_cod_src_refine_ls_wR_factor_ref 0.0674
_audit_creation_method
'Id: <script_name> <revision_nr> <date> <time> <author>'
_chemical_formula_sum            'Na S2 Y'
_cod_data_source_file            cif_molecule_165.inp
_cod_data_source_block           2019542
_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
S1 S 0.000000 0.000000 0.242600 0.0125(6) 1 d
Y1 Y 0.333333 0.666667 0.166667 0.0124(4) 1 d
Na1 Na 0.000000 0.000000 0.000000 0.0207(14) 1 d
S1_16_555 S 0.666667 0.333333 0.090733 0.0125(6) 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
S1 S1 1_555 1 x,y,z 555 0 0 0 6 6
Y1 Y1 1_555 1 x,y,z 555 0 0 0 3 12
Na1 Na1 1_555 1 x,y,z 555 0 0 0 3 12
S1_16_555 S1 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
S1 -y,x-y,z
S1 -x+y,-x,z
S1 -y,-x,z
S1 -x+y,y,z
S1 x,x-y,z
Y1 -y,x-y,z
Y1 -x+y,-x,z
Y1 -y,-x,z
Y1 -x+y,y,z
Y1 x,x-y,z
Y1 y+2/3,x+1/3,-z+1/3
Y1 x-y+2/3,-y+1/3,-z+1/3
Y1 -x+2/3,-x+y+1/3,-z+1/3
Y1 -x+2/3,-y+1/3,-z+1/3
Y1 y+2/3,-x+y+1/3,-z+1/3
Y1 x-y+2/3,x+1/3,-z+1/3
Na1 -y,x-y,z
Na1 -x+y,-x,z
Na1 y,x,-z
Na1 x-y,-y,-z
Na1 -x,-x+y,-z
Na1 -x,-y,-z
Na1 y,-x+y,-z
Na1 x-y,x,-z
Na1 -y,-x,z
Na1 -x+y,y,z
Na1 x,x-y,z
S1_16_555 -x+y,-x,z
S1_16_555 -y,x-y,z
S1_16_555 -y,-x,z
S1_16_555 x,x-y,z
S1_16_555 -x+y,y,z
