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#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104738.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_2104738
loop_
_publ_author_name
'Elliot, Alexander Dean'
_publ_section_title
;
 Structure of pyrrhotite 5C (Fe₉S₁₀)
;
_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     'Fe9 S10'
_chemical_formula_sum            'Fe9 S10'
_chemical_formula_weight         823.255
_chemical_name_common            'Pyrrhotite 5C'
_chemical_name_mineral           'Pyrrhotite 5C'
_chemical_name_structure_type    Pyrrhotite
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.0068(42)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.89967(21)
_cell_length_b                   28.66865(55)
_cell_length_c                   6.88177(27)
_cell_volume                     1178.79(8)
_exptl_absorpt_coefficient_mu    18.9152(13)
_exptl_crystal_density_diffrn    4.63896(32)
_pd_block_id                     2010-05-12T22:18|5Ca2-Strained|A.Elliot|5Ca2
_pd_proc_ls_profile_function
;
Crystallite size and strain modelled with Lorentzian and 
Gaussian component convolutions
5Ca2 Strained Phase
    CS_L(cspyrrhotite5, 402.54198`_23.88845 min =100; max =1000;)
    Strain_L(spyrrhotite5, 0.26014`_0.00288 min 0.0001 max 1)
    CS_G(cspyrrhotite5, 402.54198`_23.88845_LIMIT_MIN_100 
    min =100; max =1000;)
    Strain_G(spyrrhotite5, 0.26014`_0.00288 min 0.0001 max 1)
;
_refine_ls_R_I_factor            0.01171
_cod_data_source_file            kd5037.cif
_cod_data_source_block           Pyrrhotite_5C_a2_Strained
_cod_original_cell_volume        1178.791(81)
_cod_database_code               2104738
loop_
_symmetry_equiv_pos_as_xyz
'-x, -y, -z'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'x, y, z'
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_B_iso_or_equiv
Fe1 Fe+2 4 0.25 0 0 1 1.866(10)
Fe2 Fe+2 4 0.25 0.1 0 0.5 1.866(10)
Fe3 Fe+2 4 0.25 0.2 0 0.5 1.866(10)
Fe4 Fe+2 4 0.25 0.3 0 1 1.866(10)
Fe5 Fe+2 4 0.25 0.4 0 1 1.866(10)
Fe6 Fe+2 4 0.25 0.5 0 1 1.866(10)
Fe7 Fe+2 4 0.25 0.6 0 1 1.866(10)
Fe8 Fe+2 4 0.25 0.7 0 1 1.866(10)
Fe9 Fe+2 4 0.25 0.8 0 1 1.866(10)
Fe10 Fe+2 4 0.25 0.9 0 1 1.866(10)
S1 S 4 0.9166667 0.05 0.3333333 1 0.699(10)
S2 S 4 0.5833333 0.15 0.6666667 1 0.699(10)
S3 S 4 0.9166667 0.25 0.3333333 1 0.699(10)
S4 S 4 0.5833333 0.35 0.6666667 1 0.699(10)
S5 S 4 0.9166667 0.45 0.3333333 1 0.699(10)
S6 S 4 0.5833333 0.55 0.6666667 1 0.699(10)
S7 S 4 0.9166667 0.65 0.3333333 1 0.699(10)
S8 S 4 0.5833333 0.75 0.6666667 1 0.699(10)
S9 S 4 0.9166667 0.85 0.3333333 1 0.699(10)
S10 S 4 0.5833333 0.95 0.6666667 1 0.699(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe2+ Fe2+ 26.368 1.116 'Default dataset used by TOPAS R3'
S S 16.156 0.167 'Default dataset used by TOPAS R3'
