#------------------------------------------------------------------------------
#$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $
#$Revision: 291269 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/05/9000523.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_9000523
loop_
_publ_author_name
'Evans, H. T.'
'Konnert, J. A.'
_publ_section_title
;
 Crystal structure refinement of covellite
;
_journal_name_full               'American Mineralogist'
_journal_page_first              996
_journal_page_last               1000
_journal_volume                  61
_journal_year                    1976
_chemical_compound_source        'Summitville, Colorado'
_chemical_formula_sum            'Cu S'
_chemical_name_mineral           Covellite
_space_group_IT_number           194
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   3.7938
_cell_length_b                   3.7938
_cell_length_c                   16.341
_cell_formula_units_Z            6
_cell_volume                     203.685
_database_code_amcsd             0000534
_exptl_crystal_density_diffrn    4.677
_cod_database_code               9000523
loop_
_space_group_symop_operation_xyz
x,y,z
-x,-x+y,1/2+z
x,x-y,1/2-z
-x+y,-x,1/2-z
x-y,x,1/2+z
-y,-x,z
y,x,-z
y,-x+y,-z
-y,x-y,z
x-y,-y,1/2+z
-x+y,y,1/2-z
x,y,1/2-z
-x,-y,1/2+z
x,x-y,z
-x,-x+y,-z
x-y,x,-z
-x+y,-x,z
y,x,1/2+z
-y,-x,1/2-z
-y,x-y,1/2-z
y,-x+y,1/2+z
-x+y,y,z
x-y,-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
Cu1 0.01580 0.01580 0.56005 0.00790 0.00000 0.00000
Cu2 0.00777 0.00777 0.18263 0.00388 0.00000 0.00000
S1 0.01395 0.01395 0.13528 0.00697 0.00000 0.00000
S2 0.00640 0.00640 0.09334 0.00320 0.00000 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 0.66667 0.33333 0.25000
Cu2 0.33333 0.66667 0.10733
S1 0.33333 0.66667 0.25000
S2 0.00000 0.00000 0.06337
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000534
