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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/47/2104742.cif $
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#
# 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_2104742
loop_
_publ_author_name
'Elliot, Alexander Dean'
_publ_section_title
;
 Structure of pyrrhotite 5<i>C</i> (Fe~9~S~10~)
;
_journal_coeditor_code           KD5037
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              271
_journal_page_last               279
_journal_paper_doi               10.1107/S0108768110011845
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     FeCuS
_chemical_formula_sum            'Cu Fe S2'
_chemical_formula_weight         183.521
_chemical_name_mineral           Chalcopyrite
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2888(4)
_cell_length_b                   5.2888(4)
_cell_length_c                   10.4221(12)
_cell_volume                     291.52(5)
_exptl_absorpt_coefficient_mu    20.1952(35)
_exptl_crystal_density_diffrn    4.18153(71)
_pd_block_id                     2010-05-13T00:08|Chalcopyrite|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
Chalcopyrite Phase
    CS_L(cschalcopyrite, 215.77551`_23.42525_LIMIT_MIN_100 
    min =100; max =1000;)
;
_refine_ls_R_I_factor            0.01587
_cod_data_source_file            kd5037.cif
_cod_data_source_block           (5Ca2)_Chalcopyrite
_cod_original_cell_volume        291.521(50)
_cod_database_code               2104742
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, z'
'-x, y+1/2, -z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y, -z-1/4'
'-y, -x+1/2, z+1/4'
'-y, x, -z'
'-y+1/2, -x, z-1/4'
'-y+1/2, x+1/2, -z+1/2'
'y, -x, -z'
'y, x+1/2, z+1/4'
'y+1/2, -x+1/2, -z+1/2'
'y+1/2, x, z-1/4'
'x, -y+1/2, -z+1/4'
'x, y, z'
'x+1/2, -y, -z-1/4'
'x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu Cu+2 4 0 0 0 1 0.0184 0.0184 0.0197 0 0 0
Fe Fe+2 4 0 0 0.5 1 0.0117 0.0117 0.0118 0 0 0
S S 8 0.2574 0.25 0.125 1 0.0113 0.0132 0.0136 0 0 0.0014
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu2+ Cu2+ 29.257 1.678 'Default dataset used by TOPAS R3'
Fe2+ Fe2+ 26.368 1.116 'Default dataset used by TOPAS R3'
S S 16.156 0.167 'Default dataset used by TOPAS R3'
loop_
_citation_title
_citation_page_first
_citation_page_last
_citation_year
_citation_journal_abbrev
_citation_journal_volume
_citation_journal_id_ISSN
' The crystal structure refinement of chalcopyrite, CuFeS2' 579 585 1973
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