The material described by Ca2NI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent I(1) atoms. N(1) is bonded to six equivalent Ca(1) atoms to form edge-sharing NCa6 octahedra. I(1) is bonded in a 6-coordinate geometry to six equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2IN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.813
_cell_length_b   3.813
_cell_length_c   14.536
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   183.045
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.333  0.667  0.082  1.0
  Ca  Ca1  1  0.333  0.667  0.418  1.0
  Ca  Ca2  1  0.667  0.333  0.582  1.0
  Ca  Ca3  1  0.667  0.333  0.918  1.0
  I  I4  1  0.333  0.667  0.750  1.0
  I  I5  1  0.667  0.333  0.250  1.0
  N  N6  1  0.000  0.000  0.000  1.0
  N  N7  1  0.000  0.000  0.500  1.0
[/CIF]
.
The material described by Ca2NI is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Ca(1) is bonded in a 6-coordinate geometry to three equivalent N(1) and three equivalent I(1) atoms. N(1) is bonded to six equivalent Ca(1) atoms to form edge-sharing NCa6 octahedra. I(1) is bonded in a 6-coordinate geometry to six equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2IN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.813
_cell_length_b   3.813
_cell_length_c   14.536
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   183.045
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.333  0.667  0.082  1.0
  Ca  Ca1  1  0.333  0.667  0.418  1.0
  Ca  Ca2  1  0.667  0.333  0.582  1.0
  Ca  Ca3  1  0.667  0.333  0.918  1.0
  I  I4  1  0.333  0.667  0.750  1.0
  I  I5  1  0.667  0.333  0.250  1.0
  N  N6  1  0.000  0.000  0.000  1.0
  N  N7  1  0.000  0.000  0.500  1.0
[/CIF]
.