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#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9004630.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_9004630
loop_
_publ_author_name
'Burns, P. C.'
'Percival, J. B.'
_publ_section_title
;
 Alacranite, As4S4: A new occurrence, new formula, and determination
 of the crystal structure
 Note: This mineral was misidentified by the authors
 Locality: Conical Seamount, Lihir Island, Papua, New Guinea.
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              809
_journal_page_last               818
_journal_volume                  39
_journal_year                    2001
_chemical_formula_sum            'As S'
_chemical_name_mineral           Beta-As4S4
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.007
_cell_angle_gamma                90
_cell_length_a                   9.943
_cell_length_b                   9.366
_cell_length_c                   8.908
_cell_volume                     811.419
_exptl_crystal_density_diffrn    3.503
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_5398'
_cod_database_code               9004630
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
As(1) 0.00010 0.20580 0.05620 0.04520
As(2) -0.15960 0.40240 0.12780 0.04530
S(1) 0.00000 0.05600 0.25000 0.04900
S(2) 0.20230 0.30440 0.16060 0.05100
S(3) 0.00000 0.55270 0.25000 0.05700
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
As(1) 0.04790 0.05000 0.03650 -0.00970 0.00620 -0.00950
As(2) 0.03530 0.04760 0.04760 0.00010 -0.00400 0.01070
S(1) 0.05400 0.03400 0.05300 0.00000 0.00600 0.00000
S(2) 0.03500 0.06600 0.05400 -0.00700 0.01400 -0.01000
S(3) 0.05100 0.03400 0.07700 0.00000 -0.00600 0.00000