data_global
_amcsd_formula_title 'Co6.84Se8'
loop_
_publ_author_name
'Garcia-Garcia F J'
'Larsson A K'
'Noren L'
'Withers R L'
_journal_name_full 'Solid State Sciences'
_journal_volume 6 
_journal_year 2004
_journal_page_first 725
_journal_page_last 733
_publ_section_title
;
 The crystal structures of Co3Se4 and Co7Se8
;
_database_code_amcsd 0015524
_chemical_formula_sum 'Se8 Co6.84'
_cell_length_a 12.367
_cell_length_b 7.1402
_cell_length_c 8.079
_cell_angle_alpha 90
_cell_angle_beta 139.935
_cell_angle_gamma 90
_cell_volume 459.184
_exptl_crystal_density_diffrn      7.484
_symmetry_space_group_name_H-M 'C 1 2/m 1'
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_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Se1   0.79640   0.00000   0.26180   1.00000
Se2   0.27990   0.00000   0.22870   1.00000
Se3   0.45410   0.24430   0.74200   1.00000
Co1   0.50000   0.00000   0.00000   1.00000
Co2   0.25000   0.25000   0.00000   0.92000
Co3   0.75670   0.00000   0.52570   1.00000
Co4   0.50000   0.22400   0.50000   1.00000
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
Se1 0.01090 0.02380 0.00770 0.00000 0.00760 0.00000
Se2 0.01600 0.02600 0.01330 0.00000 0.01300 0.00000
Se3 0.00890 0.02270 0.00810 0.00170 0.00710 0.00180
Co1 0.01400 0.02100 0.00800 0.00000 0.00700 0.00000
Co2 0.01410 0.02500 0.00500 -0.00150 0.00560 0.00090
Co3 0.01300 0.01940 0.00520 0.00000 0.00520 0.00000
Co4 0.01940 0.02300 0.00890 0.00000 0.01040 0.00000