data_1511495
_publ_section_title
;
 New scandium borides with the yttrium chromium boride (Y Cr B4) type
 structure
;
_journal_name_full
'Izvestiya Akademii Nauk SSSR, Neorganicheskie Materialy'
_journal_page_first              1814
_journal_page_last               1816
_journal_volume                  24
_journal_year                    1988
_chemical_formula_sum            'B4 Ni Sc'
_chemical_name_systematic        'Sc Ni B4'
_space_group_IT_number           55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.7853
_cell_length_b                   11.208
_cell_length_c                   3.2737
_cell_volume                     212.272
_citation_journal_id_ASTM        IVNMAW
_[local]_cod_data_source_file    boron4-x_125.cif
_[local]_cod_data_source_block   B4Ni1Sc1
_[local]_cod_chemical_formula_sum_orig 'B4 Ni1 Sc1'
_cod_original_cell_volume        212.2721
_cod_database_code               1511495
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,-z
-x,-y,-z
x,y,-z
-x-1/2,y-1/2,z
x-1/2,-y-1/2,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
B4 B 0.495 0.225 0.5 1 0.0
Ni1 Ni 0.139 0.4104 0 1 0.0
Sc1 Sc 0.138 0.1501 0 1 0.0
B3 B 0.382 0.044 0.5 1 0.0
B2 B 0.367 0.494 0.5 1 0.0
B1 B 0.26 0.307 0.5 1 0.0
