Structure of the quaternary alloy Zn~0.6~Mn~0.4~In~2~S~4~ from synchrotron powder diffraction and electron transmission microscopy
Ávila-Godoy, Rosario; Mora, Asiloé J.; Acosta-Najarro, Dwight R.; Delgado, Gerzon E.; López-Rivera, Santos A.; Fitch, Andrew N.; Mora, Andrés E.; Steeds, John W.; Journal of Applied Crystallography 39 (2006) 1–5; doi:10.1107/S0021889805032656

data_2300111
_publ_section_title
;
 Structure of the quaternary alloy Zn~0.6~Mn~0.4~In~2~S~4~ from
 synchrotron powder diffraction and electron transmission microscopy
;
_journal_issue                   1
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1
_journal_page_last               5
_journal_paper_doi               10.1107/S0021889805032656
_journal_volume                  39
_journal_year                    2006
_chemical_formula_sum            'In2 Mn0.4 S4 Zn0.6'
_chemical_formula_weight         419.09
_chemical_name_systematic        ' ?'
_space_group_IT_number           160
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   3.875218(8)
_cell_length_b                   3.875218
_cell_length_c                   37.20846(11)
_cell_volume                     483.9100(17)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     0.499229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_refine_ls_goodness_of_fit_all   3.33
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.79
_refine_ls_shift/su_mean         0.28
_reflns_number_total             427
_cod_data_source_file            zm5036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (150 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (150 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        483.910(2)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_original_formula_sum        'In2.00 Mn0.40 S4 Zn0.60'
_cod_database_code               2300111