#------------------------------------------------------------------------------
#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/28/9012803.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_9012803
loop_
_publ_author_name
'Garcia-Garcia F J'
'Larsson, A. K.'
'Noren, L.'
'Withers, R. L.'
_publ_section_title
;
 The crystal structures of Co3Se4 and Co7Se8
 Note: single crystal
;
_journal_name_full               'Solid State Sciences'
_journal_page_first              725
_journal_page_last               733
_journal_paper_doi               10.1016/j.solidstatesciences.2004.03.030
_journal_volume                  6
_journal_year                    2004
_chemical_formula_structural     Co3Se4
_chemical_formula_sum            'Co3 Se4'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 120.73
_cell_angle_gamma                90
_cell_length_a                   12.100
_cell_length_b                   3.570
_cell_length_c                   6.183
_cell_formula_units_Z            2
_cell_volume                     229.584
_database_code_amcsd             0015522
_exptl_crystal_density_diffrn    7.126
_cod_database_code               9012803
_amcsd_formula_title             Co3Se4
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,z
1/2+x,1/2-y,z
-x,y,-z
1/2-x,1/2+y,-z
-x,-y,-z
1/2-x,1/2-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
Co1 0.01200 0.00870 0.00390 0.00000 0.00130 0.00000
Co2 0.01300 0.00930 0.00390 0.00000 0.00220 0.00000
Se1 0.01600 0.00520 0.00570 0.00000 0.00390 0.00000
Se2 0.01490 0.00570 0.00690 0.00000 0.00570 0.00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 0.00000 0.50000 0.50000
Co2 0.76065 0.00000 0.78070
Se1 0.62013 0.00000 0.95550
Se2 0.13384 0.00000 0.47400
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015522
