The crystal structure described by Nd3NiGaSe7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 7-coordinate geometry to one Se(2), three equivalent Se(1), and three equivalent Se(3) atoms. Ni(1) is bonded to six equivalent Se(3) atoms to form face-sharing NiSe6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd(1) and one Ga(1) atom. In the second Se site, Se(2) is bonded to three equivalent Nd(1) and one Ga(1) atom to form corner-sharing SeNd3Ga tetrahedra. In the third Se site, Se(3) is bonded to three equivalent Nd(1) and two equivalent Ni(1) atoms to form distorted SeNd3Ni2 square pyramids that share corners with two equivalent Se(3)Nd3Ni2 square pyramids, corners with three equivalent Se(2)Nd3Ga tetrahedra, edges with four equivalent Se(3)Nd3Ni2 square pyramids, and faces with two equivalent Se(3)Nd3Ni2 square pyramids. is represented by the CIF file [CIF]
data_Nd3GaNiSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.279
_cell_length_b   10.279
_cell_length_c   6.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   596.032
_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
  Nd  Nd0  1  0.157  0.373  0.221  1.0
  Nd  Nd1  1  0.216  0.843  0.221  1.0
  Nd  Nd2  1  0.627  0.784  0.221  1.0
  Nd  Nd3  1  0.843  0.627  0.721  1.0
  Nd  Nd4  1  0.784  0.157  0.721  1.0
  Nd  Nd5  1  0.373  0.216  0.721  1.0
  Ga  Ga6  1  0.333  0.667  0.800  1.0
  Ga  Ga7  1  0.667  0.333  0.300  1.0
  Ni  Ni8  1  0.000  0.000  0.913  1.0
  Ni  Ni9  1  0.000  0.000  0.413  1.0
  Se  Se10  1  0.436  0.520  0.948  1.0
  Se  Se11  1  0.084  0.564  0.948  1.0
  Se  Se12  1  0.480  0.916  0.948  1.0
  Se  Se13  1  0.564  0.480  0.448  1.0
  Se  Se14  1  0.916  0.436  0.448  1.0
  Se  Se15  1  0.520  0.084  0.448  1.0
  Se  Se16  1  0.333  0.667  0.431  1.0
  Se  Se17  1  0.667  0.333  0.931  1.0
  Se  Se18  1  0.230  0.132  0.146  1.0
  Se  Se19  1  0.902  0.770  0.146  1.0
  Se  Se20  1  0.868  0.098  0.146  1.0
  Se  Se21  1  0.770  0.868  0.646  1.0
  Se  Se22  1  0.098  0.230  0.646  1.0
  Se  Se23  1  0.132  0.902  0.646  1.0
[/CIF]
.
The crystal structure described by Nd3NiGaSe7 crystallizes in the hexagonal P6_3 space group. Nd(1) is bonded in a 7-coordinate geometry to one Se(2), three equivalent Se(1), and three equivalent Se(3) atoms. Ni(1) is bonded to six equivalent Se(3) atoms to form face-sharing NiSe6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one Se(2) and three equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd(1) and one Ga(1) atom. In the second Se site, Se(2) is bonded to three equivalent Nd(1) and one Ga(1) atom to form corner-sharing SeNd3Ga tetrahedra. In the third Se site, Se(3) is bonded to three equivalent Nd(1) and two equivalent Ni(1) atoms to form distorted SeNd3Ni2 square pyramids that share corners with two equivalent Se(3)Nd3Ni2 square pyramids, corners with three equivalent Se(2)Nd3Ga tetrahedra, edges with four equivalent Se(3)Nd3Ni2 square pyramids, and faces with two equivalent Se(3)Nd3Ni2 square pyramids. is represented by the CIF file [CIF]
data_Nd3GaNiSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.279
_cell_length_b   10.279
_cell_length_c   6.514
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   596.032
_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
  Nd  Nd0  1  0.157  0.373  0.221  1.0
  Nd  Nd1  1  0.216  0.843  0.221  1.0
  Nd  Nd2  1  0.627  0.784  0.221  1.0
  Nd  Nd3  1  0.843  0.627  0.721  1.0
  Nd  Nd4  1  0.784  0.157  0.721  1.0
  Nd  Nd5  1  0.373  0.216  0.721  1.0
  Ga  Ga6  1  0.333  0.667  0.800  1.0
  Ga  Ga7  1  0.667  0.333  0.300  1.0
  Ni  Ni8  1  0.000  0.000  0.913  1.0
  Ni  Ni9  1  0.000  0.000  0.413  1.0
  Se  Se10  1  0.436  0.520  0.948  1.0
  Se  Se11  1  0.084  0.564  0.948  1.0
  Se  Se12  1  0.480  0.916  0.948  1.0
  Se  Se13  1  0.564  0.480  0.448  1.0
  Se  Se14  1  0.916  0.436  0.448  1.0
  Se  Se15  1  0.520  0.084  0.448  1.0
  Se  Se16  1  0.333  0.667  0.431  1.0
  Se  Se17  1  0.667  0.333  0.931  1.0
  Se  Se18  1  0.230  0.132  0.146  1.0
  Se  Se19  1  0.902  0.770  0.146  1.0
  Se  Se20  1  0.868  0.098  0.146  1.0
  Se  Se21  1  0.770  0.868  0.646  1.0
  Se  Se22  1  0.098  0.230  0.646  1.0
  Se  Se23  1  0.132  0.902  0.646  1.0
[/CIF]
.