#------------------------------------------------------------------------------
#$Date: 2024-05-06 09:39:41 +0200 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/9/00/97/9009757.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_9009757
loop_
_publ_author_name
'Eriksson, L.'
'Werner, P. E.'
'Berger, R.'
'Meerschaut, A.'
_publ_section_title
;
 Structure refinement of TlCu7Se4 from X-ray powder profile data
 Sample: GH
 Note: Cell parameters are an average of Table 1 values
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              61
_journal_page_last               68
_journal_paper_doi               10.1016/0022-4596(91)90172-E
_journal_volume                  90
_journal_year                    1991
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu7 Se4 Tl'
_chemical_name_mineral           Crookesite
_space_group_IT_number           87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4500
_cell_length_b                   10.4500
_cell_length_c                   3.9708
_cell_formula_units_Z            2
_cell_volume                     433.621
_database_code_amcsd             0013691
_exptl_crystal_density_diffrn    7.391
_cod_original_formula_sum        'Tl Cu7 Se4'
_cod_database_code               9009757
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,1/2+z
y,-x,-z
1/2+y,1/2-x,1/2-z
-y,x,z
1/2-y,1/2+x,1/2+z
x,y,-z
1/2+x,1/2+y,1/2-z
-x,-y,z
1/2-x,1/2-y,1/2+z
-y,x,-z
1/2-y,1/2+x,1/2-z
y,-x,z
1/2+y,1/2-x,1/2+z
-x,-y,-z
1/2-x,1/2-y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl 0.00000 0.00000 0.00000 1.00000
Cu1 0.02240 0.36670 0.00000 1.00000
Cu2 0.32130 0.21870 0.00000 0.75000
Se 0.24530 0.43200 0.00000 1.00000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0013691
