data_1005001
_publ_section_title
;
Synthesis, structure, electric and magnetic properties of CaNiN
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              459
_journal_page_last               464
_journal_paper_doi               10.1016/0022-4596(90)90242-P
_journal_volume                  88
_journal_year                    1990
_chemical_formula_structural     'Ca Ni N'
_chemical_formula_sum            'Ca N Ni'
_chemical_name_systematic        'Calcium nickel(I) nitride'
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      131
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.5809(2)
_cell_length_b                   3.5809(2)
_cell_length_c                   7.0096(3)
_cell_volume                     89.9
_exptl_crystal_density_meas      4.13
_cod_database_code               1005001
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-y,x,1/2+z
y,-x,1/2+z
-x,y,-z
x,-y,-z
y,x,1/2-z
-y,-x,1/2-z
-x,-y,-z
x,y,-z
y,-x,1/2-z
-y,x,1/2-z
x,-y,z
-x,y,z
-y,-x,1/2+z
y,x,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Ca1 Ca2+ 2 e 0. 0. 0.25 1. 0 d
Ni1 Ni1+ 2 b 0.5 0.5 0. 1. 0 d
N1 N3- 2 c 0. 0.5 0. 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ca2+ 2.000
Ni1+ 1.000
N3- -3.000
