data_9007682
_publ_section_title
;
 Charge densities in CoS2 and NiS2 (pyrite structure)
 Note: multipole model
 Locality: synthetic
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              650
_journal_page_last               659
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'Co S2'
_chemical_name_mineral           Cattierite
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   5.5385
_cell_length_b                   5.5385
_cell_length_c                   5.5385
_cell_volume                     169.893
_exptl_crystal_density_diffrn    4.811
_[local]_cod_cif_authors_sg_H-M  'P a 3'
_cod_database_code               9007682
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+z,x,1/2-y
z,1/2-x,1/2+y
1/2-z,1/2+x,y
-z,-x,-y
1/2+y,1/2-z,-x
1/2-y,-z,1/2+x
-y,1/2+z,1/2-x
y,z,x
x,1/2-y,1/2+z
1/2-x,1/2+y,z
1/2+x,y,1/2-z
-x,-y,-z
1/2-z,-x,1/2+y
-z,1/2+x,1/2-y
1/2+z,1/2-x,-y
z,x,y
1/2-y,1/2+z,x
1/2+y,z,1/2-x
y,1/2-z,1/2+x
-y,-z,-x
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
1/2-x,-y,1/2+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
Co 0.00432 0.00432 0.00432 -0.00002 -0.00002 -0.00002
S 0.00446 0.00446 0.00446 -0.00010 -0.00010 -0.00010
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co 0.00000 0.00000 0.00000
S 0.38987 0.38987 0.38987
