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#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/53/97/1539789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1539789
loop_
_publ_author_name
'Fuhrmann, J.'
'Pickardt, J.'
_publ_section_title
;
 Zuechtung und r:ntgenographische Untersuchung von Einkristallen der
 Thiosilicate (Mn, Mg)2 Si S4, (Mn, Fe)2 Si S4 und (Mg, Fe)2 Si S4 mit
 Olivinstruktur
;
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              73
_journal_page_last               78
_journal_volume                  586
_journal_year                    1990
_chemical_formula_sum            'Fe0.86 Mg1.14 S4 Si'
_chemical_name_systematic        'Mg1.14 Fe0.86 (Si S4)'
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.586
_cell_length_b                   7.329
_cell_length_c                   5.87
_cell_volume                     541.465
_citation_journal_id_ASTM        ZAACAB
_cod_data_source_file            Fuhrmann_ZAACAB_1990_1224.cif
_cod_data_source_block           Fe0.86Mg1.14S4Si1
_cod_original_cell_volume        541.4652
_cod_original_formula_sum        'Fe0.86 Mg1.14 S4 Si1'
_cod_database_code               1539789
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z+1/2
-x,y+1/2,-z
-x,-y,-z
x-1/2,y,-z-1/2
-x-1/2,y-1/2,z-1/2
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Mg1 Mg+2 0 0 0 0.4 0.0
S1 S-2 0.4088 0.25 0.7349 1 0.0
Fe1 Fe+2 0 0 0 0.6 0.0
Si1 Si+4 0.4116 0.25 0.0935 1 0.0
S3 S-2 0.3345 0.0208 0.2482 1 0.0
S2 S-2 0.5666 0.25 0.2411 1 0.0
Mg2 Mg+2 0.2303 0.25 0.5091 0.74 0.0
Fe2 Fe+2 0.2303 0.25 0.5091 0.26 0.0
