data_4123984
_publ_section_title
;
 Crystal structure and properties of barium nickel sulfide, a
 square-pyramidal nickel(II) compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5093
_journal_page_last               5095
_journal_volume                  92
_journal_year                    1970
_chemical_formula_sum            'Ba Ni S2'
_chemical_name_systematic        'Ba Ni S2'
_space_group_IT_number           129
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.43
_cell_length_b                   4.43
_cell_length_c                   8.893
_cell_volume                     174.524
_citation_journal_id_ASTM        JACSAT
_cod_data_source_file            Grey_JACSAT_1970_1360.cif
_cod_data_source_block           Ba1Ni1S2
_cod_original_cell_volume        174.5242
_cod_chemical_formula_sum_orig   'Ba1 Ni1 S2'
_cod_database_code               4123984
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+1/2,x,z
-x+1/2,-y+1/2,z
y,-x+1/2,z
x+1/2,-y,-z
y+1/2,x+1/2,-z
-x,y+1/2,-z
-y,-x,-z
-x,-y,-z
y-1/2,-x,-z
x-1/2,y-1/2,-z
-y,x-1/2,-z
-x-1/2,y,z
-y-1/2,-x-1/2,z
x,-y-1/2,z
y,x,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
S2 S-2 0.75 0.25 0.5 1 0.0
S1 S-2 0.25 0.25 0.1528 1 0.0
Ba1 Ba+2 0.25 0.25 0.8048 1 0.0
Ni1 Ni+2 0.25 0.25 0.4135 1 0.0
