The compound described by Nd2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Nd(2), one In(3), and three equivalent In(1) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Nd(2), three equivalent Cu(1), and one In(2) atom. In the second In site, In(2) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Nd(2), one In(1), and three equivalent In(3) atoms. In the third In site, In(3) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Nd(2), one Cu(1), and three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_Nd2In3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.807
_cell_length_b   4.807
_cell_length_c   7.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.669
_cell_formula_units_Z   1
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  0.000  0.000  0.725  1.0
  Nd  Nd1  1  0.000  0.000  0.263  1.0
  In  In2  1  0.333  0.667  0.483  1.0
  In  In3  1  0.333  0.667  0.050  1.0
  In  In4  1  0.667  0.333  0.938  1.0
  Cu  Cu5  1  0.667  0.333  0.541  1.0
[/CIF]
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The compound described by Nd2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. In the second Nd site, Nd(2) is bonded in a 6-coordinate geometry to three equivalent Cu(1), three equivalent In(1), three equivalent In(2), and three equivalent In(3) atoms. Cu(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Nd(2), one In(3), and three equivalent In(1) atoms. There are three inequivalent In sites. In the first In site, In(1) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Nd(2), three equivalent Cu(1), and one In(2) atom. In the second In site, In(2) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Nd(2), one In(1), and three equivalent In(3) atoms. In the third In site, In(3) is bonded in a 10-coordinate geometry to three equivalent Nd(1), three equivalent Nd(2), one Cu(1), and three equivalent In(2) atoms. is represented by the CIF file [CIF]
data_Nd2In3Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.807
_cell_length_b   4.807
_cell_length_c   7.730
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   154.669
_cell_formula_units_Z   1
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  0.000  0.000  0.725  1.0
  Nd  Nd1  1  0.000  0.000  0.263  1.0
  In  In2  1  0.333  0.667  0.483  1.0
  In  In3  1  0.333  0.667  0.050  1.0
  In  In4  1  0.667  0.333  0.938  1.0
  Cu  Cu5  1  0.667  0.333  0.541  1.0
[/CIF]
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