data_global
_amcsd_formula_title 'N5 Ta3'
loop_
_publ_author_name
'Brese N'
'O'Keefe M'
'Rauch P'
'DiSalvo F'
_journal_name_full 'Acta Crystallographica, Section C'
_journal_volume 47 
_journal_year 1991
_journal_page_first 2291
_journal_page_last 2294
_publ_section_title
;
 Structure of Ta3N5 at 16 K by time-of-flight neutron diffraction
 _cod_database_code 1005006
;
_database_code_amcsd 0010266
_chemical_formula_sum 'Ta3 N5'
_cell_length_a 3.8862
_cell_length_b 10.2118
_cell_length_c 10.2624
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 407.264
_exptl_crystal_density_diffrn      9.996
_symmetry_space_group_name_H-M 'C m c m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '1/2+x,1/2+y,z'
  'x,-y,1/2+z'
  '1/2+x,1/2-y,1/2+z'
  '-x,y,1/2-z'
  '1/2-x,1/2+y,1/2-z'
  '-x,y,z'
  '1/2-x,1/2+y,z'
  'x,-y,-z'
  '1/2+x,1/2-y,-z'
  'x,y,1/2-z'
  '1/2+x,1/2+y,1/2-z'
  '-x,-y,1/2+z'
  '1/2-x,1/2-y,1/2+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
Ta1   0.00000   0.19710   0.25000
Ta2   0.00000   0.13455   0.55906
N1   0.00000   0.76322   0.25000
N2   0.00000   0.04701   0.11949
N3   0.00000   0.30862   0.07378
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
Ta1 0.00480 0.00830 0.00370 0.00000 0.00000 0.00000
Ta2 0.00370 0.00750 0.00690 0.00000 0.01000 0.00000
N1 0.00800 0.00860 0.00880 0.00000 0.00000 0.00000
N2 0.01360 0.00810 0.00830 0.00000 -0.00080 0.00000
N3 0.00700 0.00830 0.00950 0.00000 0.00120 0.00000