data_1005049
_chemical_name_systematic          'Tricalcium digallium tetranitride - $-beta'
_chemical_formula_structural       'Ca3 Ga2 N4'
_chemical_formula_sum              'Ca3 Ga2 N4'
_publ_section_title
;
Synthesis and structure of $-beta-(Ca3 Ga2 N4), a ternary nitride with
two interpenetrating three dimensional nets
;
loop_
_publ_author_name
  'Clarke, S J'
  'DiSalvo, F J'
_journal_name_full                 'Journal of Alloys Compd.'
_journal_coden_ASTM                JALCEU
_journal_volume                    274
_journal_year                      1998
_journal_page_first                118
_journal_page_last                 121
_cell_length_a                     11.210(2)
_cell_length_b                     11.210(2)
_cell_length_c                     15.914(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1999.8
_cell_formula_units_Z              16
_symmetry_space_group_name_H-M     'I 41/a c d Z'
_symmetry_Int_Tables_number        142
_symmetry_cell_setting             tetragonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2+z'
  '1/4+y,1/4+x,1/4+z'
  '3/4-y,1/4+x,3/4+z'
  '-x,-y,-z'
  'x,-y,1/2-z'
  '3/4-y,3/4-x,3/4-z'
  '1/4+y,3/4-x,1/4-z'
  'x,1/2-y,1/2+z'
  '-x,1/2-y,z'
  '1/4+y,1/4-x,3/4+z'
  '3/4-y,1/4-x,1/4+z'
  '-x,1/2+y,1/2-z'
  'x,1/2+y,-z'
  '3/4-y,3/4+x,1/4-z'
  '1/4+y,3/4+x,3/4-z'
  '1/2+x,1/2+y,1/2+z'
  '1/2-x,1/2+y,z'
  '3/4+y,3/4+x,3/4+z'
  '1/4-y,3/4+x,1/4+z'
  '1/2-x,1/2-y,1/2-z'
  '1/2+x,1/2-y,-z'
  '1/4-y,1/4-x,1/4-z'
  '3/4+y,1/4-x,3/4-z'
  '1/2+x,-y,z'
  '1/2-x,-y,1/2+z'
  '3/4+y,3/4-x,1/4+z'
  '1/4-y,3/4-x,3/4+z'
  '1/2-x,y,-z'
  '1/2+x,y,1/2-z'
  '1/4-y,1/4+x,3/4-z'
  '3/4+y,1/4+x,1/4-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Ga3+   3.000
  Ca2+   2.000
  N3-   -3.000
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
  Ga1   Ga3+  32 g 0.41834(5) 0.12561(5) 0.18705(3) 1.  0 d
  Ca1   Ca2+  32 g 0.1391(9) 0.0912(7) 0.037(1) 0.31(3)  0 d
  Ca2   Ca2+  32 g 0.1207(5) 0.0865(3) 0.0099(6) 0.69(3)  0 d
  Ca3   Ca2+  16 f 0.1141(1) 0.3641(1) 0.125 1.  0 d
  N1    N3-   32 g 0.2893(4) 0.2140(4) 0.1297(3) 1.  0 d
  N2    N3-   16 e 0.3330(6) 0. 0.25 1.  0 d
  N3    N3-   16 d 0. 0.25 0.0133(4) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Ga1   0.0073(4) -0.0002(2) 0.0010(2) 0.0066(4) 0.0001(2) 0.0052(4)
  Ca1   0.016(2) 0.002(2) 0.001(2) 0.013(2) -0.002(2) 0.018(3)
  Ca2   0.016(1) 0.005(1) 0.003(1) 0.015(1) 0.002(1) 0.019(2)
  Ca3   0.0099(6) -0.0007(7) -0.0003(4) 0.0099(6) 0.0003(4) 0.0073(8)
  N1    0.014(2) .000(1) -0.002(2) 0.013(2) 0.003(2) 0.016(2)
  N2    0.007(2) 0. 0. 0.006(2) .000(1) 0.005(2)
  N3    0.010(2) .000(1) 0. 0.010(2) 0. 0.008(2)
_refine_ls_R_factor_all            0.039