#------------------------------------------------------------------------------
#$Date: 2024-05-29 15:00:33 +0100 (Wed, 29 May 2024) $
#$Revision: 292100 $
#$URL: svn://www.crystallography.net/cod/cif/9/01/77/9017794.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9017794
loop_
_publ_author_name
'Kutoglu, A.'
'Allmann, R.'
_publ_section_title
;
 Strukturverfeinerung des Patronits, V(S2)2
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              339
_journal_page_last               345
_journal_volume                  1972
_journal_year                    1972
_chemical_compound_source        'Minasraga, Peru'
_chemical_formula_sum            'S4 V'
_chemical_name_mineral           Patronite
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.8
_cell_angle_gamma                90
_cell_length_a                   6.775
_cell_length_b                   10.42
_cell_length_c                   12.11
_cell_formula_units_Z            8
_cell_volume                     839.769
_database_code_amcsd             0020620
_exptl_crystal_density_diffrn    2.835
_cod_data_source_file            inputs/fixed/downloads/18/18945.cif
_cod_data_source_block           18945
_cod_original_formula_sum        'V S4'
_cod_database_code               9017794
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
x,-y,1/2+z
1/2+x,1/2-y,+z
-x,y,1/2-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_aniso_label
_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
V1 0.00853 0.00715 0.00789 -0.00070 0.00281 -0.00126
S1 0.01256 0.01045 0.00860 0.00035 0.00401 0.00063
S2 0.01167 0.01155 0.01219 -0.00105 0.00441 0.00063
S3 0.00965 0.01210 0.00860 0.00000 0.00321 0.00000
S4 0.01414 0.00880 0.01004 -0.00141 0.00441 -0.00063
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 -0.00020 0.00130 0.11730
S1 -0.23690 0.09800 0.21800
S2 -0.23650 -0.09610 0.23420
S3 0.27780 0.04980 0.02860
S4 0.05310 0.18320 0.00390
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0020620