The compound described by Ca3ScN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 5-coordinate geometry to five equivalent N(1) atoms. Sc(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Sc(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3ScN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.559
_cell_length_b   7.559
_cell_length_c   5.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   248.893
_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  0.934  0.669  0.250  1.0
  Ca  Ca1  1  0.735  0.066  0.250  1.0
  Ca  Ca2  1  0.331  0.265  0.250  1.0
  Ca  Ca3  1  0.066  0.331  0.750  1.0
  Ca  Ca4  1  0.265  0.934  0.750  1.0
  Ca  Ca5  1  0.669  0.735  0.750  1.0
  Sc  Sc6  1  0.667  0.333  0.750  1.0
  Sc  Sc7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.918  0.624  0.750  1.0
  N  N9  1  0.706  0.082  0.750  1.0
  N  N10  1  0.376  0.294  0.750  1.0
  N  N11  1  0.082  0.376  0.250  1.0
  N  N12  1  0.294  0.918  0.250  1.0
  N  N13  1  0.624  0.706  0.250  1.0
[/CIF]
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The compound described by Ca3ScN3 crystallizes in the hexagonal P6_3/m space group. Ca(1) is bonded in a 5-coordinate geometry to five equivalent N(1) atoms. Sc(1) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded in a 6-coordinate geometry to five equivalent Ca(1) and one Sc(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca3ScN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.559
_cell_length_b   7.559
_cell_length_c   5.029
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   248.893
_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  0.934  0.669  0.250  1.0
  Ca  Ca1  1  0.735  0.066  0.250  1.0
  Ca  Ca2  1  0.331  0.265  0.250  1.0
  Ca  Ca3  1  0.066  0.331  0.750  1.0
  Ca  Ca4  1  0.265  0.934  0.750  1.0
  Ca  Ca5  1  0.669  0.735  0.750  1.0
  Sc  Sc6  1  0.667  0.333  0.750  1.0
  Sc  Sc7  1  0.333  0.667  0.250  1.0
  N  N8  1  0.918  0.624  0.750  1.0
  N  N9  1  0.706  0.082  0.750  1.0
  N  N10  1  0.376  0.294  0.750  1.0
  N  N11  1  0.082  0.376  0.250  1.0
  N  N12  1  0.294  0.918  0.250  1.0
  N  N13  1  0.624  0.706  0.250  1.0
[/CIF]
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