The material described by Nd3CoGaSe7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one Se(1), one Se(4), one Se(5), one Se(6), one Se(7), and two equivalent Se(2) atoms. In the second Nd site, Nd(2,3) is bonded in a 7-coordinate geometry to one Se(2), one Se(4), one Se(5), one Se(6), one Se(7), and two equivalent Se(3) atoms. Co(1) is bonded to two equivalent Se(5), two equivalent Se(6), and two equivalent Se(7) atoms to form face-sharing CoSe6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1); two equivalent Nd(2,3); and one Ga(1) atom. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2,3); two equivalent Nd(1); and one Ga(1) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd(2,3) and one Ga(1) atom. In the fourth Se site, Se(4) is bonded to one Nd(1); two equivalent Nd(2,3); and one Ga(1) atom to form corner-sharing SeNd3Ga tetrahedra. In the fifth Se site, Se(5) is bonded to one Nd(1); two equivalent Nd(2,3); and two equivalent Co(1) atoms to form distorted SeNd3Co2 square pyramids that share corners with two equivalent Se(5)Nd3Co2 square pyramids, corners with three equivalent Se(4)Nd3Ga tetrahedra, edges with two equivalent Se(6)Nd3Co2 square pyramids, edges with two equivalent Se(7)Nd3Co2 square pyramids,  a faceface with one Se(6)Nd3Co2 square pyramid, and  a faceface with one Se(7)Nd3Co2 square pyramid. In the sixth Se site, Se(6) is bonded to one Nd(1); two equivalent Nd(2,3); and two equivalent Co(1) atoms to form distorted SeNd3Co2 square pyramids that share corners with two equivalent Se(6)Nd3Co2 square pyramids, corners with three equivalent Se(4)Nd3Ga tetrahedra, edges with two equivalent Se(5)Nd3Co2 square pyramids, edges with two equivalent Se(7)Nd3Co2 square pyramids,  a faceface with one Se(5)Nd3Co2 square pyramid, and  a faceface with one Se(7)Nd3Co2 square pyramid. In the seventh Se site, Se(7) is bonded to one Nd(1); two equivalent Nd(2,3); and two equivalent Co(1) atoms to form distorted SeNd3Co2 square pyramids that share corners with two equivalent Se(7)Nd3Co2 square pyramids, corners with three equivalent Se(4)Nd3Ga tetrahedra, edges with two equivalent Se(5)Nd3Co2 square pyramids, edges with two equivalent Se(6)Nd3Co2 square pyramids,  a faceface with one Se(5)Nd3Co2 square pyramid, and  a faceface with one Se(6)Nd3Co2 square pyramid. is represented by the CIF file [CIF]
data_Nd3GaCoSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.465
_cell_length_b   10.302
_cell_length_c   10.298
_cell_angle_alpha   119.936
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   594.297
_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  0.180  0.843  0.216  1.0
  Nd  Nd1  1  0.180  0.784  0.627  1.0
  Nd  Nd2  1  0.180  0.373  0.157  1.0
  Nd  Nd3  1  0.680  0.157  0.784  1.0
  Nd  Nd4  1  0.680  0.216  0.373  1.0
  Nd  Nd5  1  0.680  0.627  0.843  1.0
  Ga  Ga6  1  0.100  0.333  0.667  1.0
  Ga  Ga7  1  0.600  0.667  0.333  1.0
  Co  Co8  1  0.492  1.000  1.000  1.0
  Co  Co9  1  0.992  0.000  0.000  1.0
  Se  Se10  1  0.453  0.564  0.085  1.0
  Se  Se11  1  0.453  0.915  0.479  1.0
  Se  Se12  1  0.453  0.521  0.436  1.0
  Se  Se13  1  0.953  0.436  0.915  1.0
  Se  Se14  1  0.953  0.085  0.521  1.0
  Se  Se15  1  0.953  0.479  0.564  1.0
  Se  Se16  1  0.471  0.333  0.667  1.0
  Se  Se17  1  0.971  0.667  0.333  1.0
  Se  Se18  1  0.254  0.132  0.231  1.0
  Se  Se19  1  0.254  0.769  0.901  1.0
  Se  Se20  1  0.253  0.099  0.868  1.0
  Se  Se21  1  0.754  0.868  0.769  1.0
  Se  Se22  1  0.754  0.231  0.099  1.0
  Se  Se23  1  0.753  0.901  0.132  1.0
[/CIF]
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The material described by Nd3CoGaSe7 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 7-coordinate geometry to one Se(1), one Se(4), one Se(5), one Se(6), one Se(7), and two equivalent Se(2) atoms. In the second Nd site, Nd(2,3) is bonded in a 7-coordinate geometry to one Se(2), one Se(4), one Se(5), one Se(6), one Se(7), and two equivalent Se(3) atoms. Co(1) is bonded to two equivalent Se(5), two equivalent Se(6), and two equivalent Se(7) atoms to form face-sharing CoSe6 octahedra. Ga(1) is bonded in a tetrahedral geometry to one Se(1), one Se(2), one Se(3), and one Se(4) atom. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted rectangular see-saw-like geometry to one Nd(1); two equivalent Nd(2,3); and one Ga(1) atom. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to one Nd(2,3); two equivalent Nd(1); and one Ga(1) atom. In the third Se site, Se(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd(2,3) and one Ga(1) atom. In the fourth Se site, Se(4) is bonded to one Nd(1); two equivalent Nd(2,3); and one Ga(1) atom to form corner-sharing SeNd3Ga tetrahedra. In the fifth Se site, Se(5) is bonded to one Nd(1); two equivalent Nd(2,3); and two equivalent Co(1) atoms to form distorted SeNd3Co2 square pyramids that share corners with two equivalent Se(5)Nd3Co2 square pyramids, corners with three equivalent Se(4)Nd3Ga tetrahedra, edges with two equivalent Se(6)Nd3Co2 square pyramids, edges with two equivalent Se(7)Nd3Co2 square pyramids,  a faceface with one Se(6)Nd3Co2 square pyramid, and  a faceface with one Se(7)Nd3Co2 square pyramid. In the sixth Se site, Se(6) is bonded to one Nd(1); two equivalent Nd(2,3); and two equivalent Co(1) atoms to form distorted SeNd3Co2 square pyramids that share corners with two equivalent Se(6)Nd3Co2 square pyramids, corners with three equivalent Se(4)Nd3Ga tetrahedra, edges with two equivalent Se(5)Nd3Co2 square pyramids, edges with two equivalent Se(7)Nd3Co2 square pyramids,  a faceface with one Se(5)Nd3Co2 square pyramid, and  a faceface with one Se(7)Nd3Co2 square pyramid. In the seventh Se site, Se(7) is bonded to one Nd(1); two equivalent Nd(2,3); and two equivalent Co(1) atoms to form distorted SeNd3Co2 square pyramids that share corners with two equivalent Se(7)Nd3Co2 square pyramids, corners with three equivalent Se(4)Nd3Ga tetrahedra, edges with two equivalent Se(5)Nd3Co2 square pyramids, edges with two equivalent Se(6)Nd3Co2 square pyramids,  a faceface with one Se(5)Nd3Co2 square pyramid, and  a faceface with one Se(6)Nd3Co2 square pyramid. is represented by the CIF file [CIF]
data_Nd3GaCoSe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.465
_cell_length_b   10.302
_cell_length_c   10.298
_cell_angle_alpha   119.936
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   594.297
_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  0.180  0.843  0.216  1.0
  Nd  Nd1  1  0.180  0.784  0.627  1.0
  Nd  Nd2  1  0.180  0.373  0.157  1.0
  Nd  Nd3  1  0.680  0.157  0.784  1.0
  Nd  Nd4  1  0.680  0.216  0.373  1.0
  Nd  Nd5  1  0.680  0.627  0.843  1.0
  Ga  Ga6  1  0.100  0.333  0.667  1.0
  Ga  Ga7  1  0.600  0.667  0.333  1.0
  Co  Co8  1  0.492  1.000  1.000  1.0
  Co  Co9  1  0.992  0.000  0.000  1.0
  Se  Se10  1  0.453  0.564  0.085  1.0
  Se  Se11  1  0.453  0.915  0.479  1.0
  Se  Se12  1  0.453  0.521  0.436  1.0
  Se  Se13  1  0.953  0.436  0.915  1.0
  Se  Se14  1  0.953  0.085  0.521  1.0
  Se  Se15  1  0.953  0.479  0.564  1.0
  Se  Se16  1  0.471  0.333  0.667  1.0
  Se  Se17  1  0.971  0.667  0.333  1.0
  Se  Se18  1  0.254  0.132  0.231  1.0
  Se  Se19  1  0.254  0.769  0.901  1.0
  Se  Se20  1  0.253  0.099  0.868  1.0
  Se  Se21  1  0.754  0.868  0.769  1.0
  Se  Se22  1  0.754  0.231  0.099  1.0
  Se  Se23  1  0.753  0.901  0.132  1.0
[/CIF]
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