#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/14/9011426.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_9011426
loop_
_publ_author_name
'Fleet, M. E.'
_publ_section_title
;
 The crystal structure and bonding of lorandite, Tl2As2S4
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              147
_journal_page_last               160
_journal_volume                  138
_journal_year                    1973
_chemical_formula_sum            'As S2 Tl'
_chemical_name_mineral           Lorandite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.5
_cell_angle_gamma                90
_cell_length_a                   12.28
_cell_length_b                   11.30
_cell_length_c                   6.10
_cell_formula_units_Z            8
_cell_volume                     819.499
_database_code_amcsd             0010746
_exptl_crystal_density_diffrn    5.567
_cod_original_formula_sum        'Tl As S2'
_cod_database_code               9011426
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,z
1/2-x,1/2+y,-z
-x,-y,-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
Tl1 0.03287 0.02659 0.01645 0.00000 0.04304 0.00000
Tl2 0.03795 0.02659 0.01645 0.00000 0.05190 0.00000
As1 0.03416 0.01895 0.00885 0.00000 0.02276 0.00000
As2 0.04175 0.01643 0.01645 0.00000 0.09117 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tl1 0.05190 0.31210 0.16190 ?
Tl2 0.10090 0.05600 0.73570 ?
As1 0.19600 0.83530 0.22660 ?
As2 0.13610 0.58650 0.53200 ?
S1 0.13100 0.31600 0.72100 0.04179
S2 0.14700 0.55300 0.18300 0.02026
S3 0.17400 0.78600 0.57700 0.02786
S4 0.18300 0.03800 0.27200 0.02153
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010746
