The compound described by ZrNiGa2 crystallizes in the tetragonal I4mm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to one Ni(1), one Ni(3), two equivalent Ni(2), one Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), two equivalent Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. In the third Zr site, Zr(3) is bonded in a 12-coordinate geometry to four equivalent Ni(2), four equivalent Ga(2), and four equivalent Ga(4) atoms. In the fourth Zr site, Zr(4) is bonded in a 12-coordinate geometry to four equivalent Ni(1), four equivalent Ga(2), and four equivalent Ga(4) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 10-coordinate geometry to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Ga(4), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the second Ni site, Ni(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(3) atoms. In the third Ni site, Ni(1) is bonded in a 10-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(2), one Ga(2), one Ga(3), two equivalent Ga(1), and two equivalent Ga(4) atoms. There are four inequivalent Ga sites. In the first Ga site, Ga(3) is bonded in a 13-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Ni(1), two equivalent Ni(3), one Ga(2), one Ga(3), and four equivalent Ga(1) atoms. In the second Ga site, Ga(4) is bonded in a 11-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(1), two equivalent Zr(2), one Ni(2), two equivalent Ni(1), and two equivalent Ga(1) atoms. In the third Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Ni(1), one Ni(2), one Ni(3), one Ga(4), and two equivalent Ga(3) atoms. In the fourth Ga site, Ga(2) is bonded in a 11-coordinate geometry to one Zr(1), one Zr(3), one Zr(4), two equivalent Zr(2), one Ni(1), two equivalent Ni(2), one Ga(3), and two equivalent Ga(2) atoms. is represented by the CIF file [CIF]
data_ZrGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.582
_cell_length_b   9.582
_cell_length_c   9.582
_cell_angle_alpha   100.216
_cell_angle_beta   100.216
_cell_angle_gamma   130.187
_symmetry_Int_Tables_number   1
_cell_volume   609.650
_cell_formula_units_Z   10
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
  Zr  Zr0  1  0.872  0.158  0.286  1.0
  Zr  Zr1  1  0.872  0.585  0.714  1.0
  Zr  Zr2  1  0.585  0.872  0.714  1.0
  Zr  Zr3  1  0.158  0.872  0.286  1.0
  Zr  Zr4  1  0.160  0.160  0.593  1.0
  Zr  Zr5  1  0.567  0.567  0.407  1.0
  Zr  Zr6  1  0.160  0.567  0.000  1.0
  Zr  Zr7  1  0.567  0.160  0.000  1.0
  Zr  Zr8  1  0.934  0.934  0.000  1.0
  Zr  Zr9  1  0.492  0.492  0.000  1.0
  Ga  Ga10  1  0.474  0.967  0.211  1.0
  Ga  Ga11  1  0.756  0.263  0.789  1.0
  Ga  Ga12  1  0.474  0.263  0.507  1.0
  Ga  Ga13  1  0.756  0.967  0.493  1.0
  Ga  Ga14  1  0.263  0.756  0.789  1.0
  Ga  Ga15  1  0.967  0.474  0.211  1.0
  Ga  Ga16  1  0.967  0.756  0.493  1.0
  Ga  Ga17  1  0.263  0.474  0.507  1.0
  Ga  Ga18  1  0.204  0.363  0.159  1.0
  Ga  Ga19  1  0.204  0.045  0.841  1.0
  Ga  Ga20  1  0.045  0.204  0.841  1.0
  Ga  Ga21  1  0.363  0.204  0.159  1.0
  Ga  Ga22  1  0.352  0.735  0.382  1.0
  Ga  Ga23  1  0.352  0.970  0.618  1.0
  Ga  Ga24  1  0.970  0.352  0.618  1.0
  Ga  Ga25  1  0.735  0.352  0.382  1.0
  Ga  Ga26  1  0.577  0.577  0.732  1.0
  Ga  Ga27  1  0.844  0.844  0.268  1.0
  Ga  Ga28  1  0.577  0.844  0.000  1.0
  Ga  Ga29  1  0.844  0.577  0.000  1.0
  Ni  Ni30  1  0.516  0.733  0.217  1.0
  Ni  Ni31  1  0.516  0.298  0.783  1.0
  Ni  Ni32  1  0.298  0.516  0.783  1.0
  Ni  Ni33  1  0.733  0.516  0.217  1.0
  Ni  Ni34  1  0.866  0.866  0.675  1.0
  Ni  Ni35  1  0.191  0.191  0.325  1.0
  Ni  Ni36  1  0.866  0.191  0.000  1.0
  Ni  Ni37  1  0.191  0.866  0.000  1.0
  Ni  Ni38  1  0.101  0.601  0.500  1.0
  Ni  Ni39  1  0.601  0.101  0.500  1.0
[/CIF]
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The compound described by ZrNiGa2 crystallizes in the tetragonal I4mm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 13-coordinate geometry to one Ni(1), one Ni(3), two equivalent Ni(2), one Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), two equivalent Ga(2), two equivalent Ga(3), two equivalent Ga(4), and four equivalent Ga(1) atoms. In the third Zr site, Zr(3) is bonded in a 12-coordinate geometry to four equivalent Ni(2), four equivalent Ga(2), and four equivalent Ga(4) atoms. In the fourth Zr site, Zr(4) is bonded in a 12-coordinate geometry to four equivalent Ni(1), four equivalent Ga(2), and four equivalent Ga(4) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 10-coordinate geometry to one Zr(3), two equivalent Zr(1), two equivalent Zr(2), one Ga(4), two equivalent Ga(1), and two equivalent Ga(2) atoms. In the second Ni site, Ni(3) is bonded in a 8-coordinate geometry to two equivalent Zr(1), four equivalent Ga(1), and four equivalent Ga(3) atoms. In the third Ni site, Ni(1) is bonded in a 10-coordinate geometry to one Zr(1), one Zr(4), two equivalent Zr(2), one Ga(2), one Ga(3), two equivalent Ga(1), and two equivalent Ga(4) atoms. There are four inequivalent Ga sites. In the first Ga site, Ga(3) is bonded in a 13-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Ni(1), two equivalent Ni(3), one Ga(2), one Ga(3), and four equivalent Ga(1) atoms. In the second Ga site, Ga(4) is bonded in a 11-coordinate geometry to one Zr(3), one Zr(4), two equivalent Zr(1), two equivalent Zr(2), one Ni(2), two equivalent Ni(1), and two equivalent Ga(1) atoms. In the third Ga site, Ga(1) is bonded in a 10-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), one Ni(1), one Ni(2), one Ni(3), one Ga(4), and two equivalent Ga(3) atoms. In the fourth Ga site, Ga(2) is bonded in a 11-coordinate geometry to one Zr(1), one Zr(3), one Zr(4), two equivalent Zr(2), one Ni(1), two equivalent Ni(2), one Ga(3), and two equivalent Ga(2) atoms. is represented by the CIF file [CIF]
data_ZrGa2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.582
_cell_length_b   9.582
_cell_length_c   9.582
_cell_angle_alpha   100.216
_cell_angle_beta   100.216
_cell_angle_gamma   130.187
_symmetry_Int_Tables_number   1
_cell_volume   609.650
_cell_formula_units_Z   10
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
  Zr  Zr0  1  0.872  0.158  0.286  1.0
  Zr  Zr1  1  0.872  0.585  0.714  1.0
  Zr  Zr2  1  0.585  0.872  0.714  1.0
  Zr  Zr3  1  0.158  0.872  0.286  1.0
  Zr  Zr4  1  0.160  0.160  0.593  1.0
  Zr  Zr5  1  0.567  0.567  0.407  1.0
  Zr  Zr6  1  0.160  0.567  0.000  1.0
  Zr  Zr7  1  0.567  0.160  0.000  1.0
  Zr  Zr8  1  0.934  0.934  0.000  1.0
  Zr  Zr9  1  0.492  0.492  0.000  1.0
  Ga  Ga10  1  0.474  0.967  0.211  1.0
  Ga  Ga11  1  0.756  0.263  0.789  1.0
  Ga  Ga12  1  0.474  0.263  0.507  1.0
  Ga  Ga13  1  0.756  0.967  0.493  1.0
  Ga  Ga14  1  0.263  0.756  0.789  1.0
  Ga  Ga15  1  0.967  0.474  0.211  1.0
  Ga  Ga16  1  0.967  0.756  0.493  1.0
  Ga  Ga17  1  0.263  0.474  0.507  1.0
  Ga  Ga18  1  0.204  0.363  0.159  1.0
  Ga  Ga19  1  0.204  0.045  0.841  1.0
  Ga  Ga20  1  0.045  0.204  0.841  1.0
  Ga  Ga21  1  0.363  0.204  0.159  1.0
  Ga  Ga22  1  0.352  0.735  0.382  1.0
  Ga  Ga23  1  0.352  0.970  0.618  1.0
  Ga  Ga24  1  0.970  0.352  0.618  1.0
  Ga  Ga25  1  0.735  0.352  0.382  1.0
  Ga  Ga26  1  0.577  0.577  0.732  1.0
  Ga  Ga27  1  0.844  0.844  0.268  1.0
  Ga  Ga28  1  0.577  0.844  0.000  1.0
  Ga  Ga29  1  0.844  0.577  0.000  1.0
  Ni  Ni30  1  0.516  0.733  0.217  1.0
  Ni  Ni31  1  0.516  0.298  0.783  1.0
  Ni  Ni32  1  0.298  0.516  0.783  1.0
  Ni  Ni33  1  0.733  0.516  0.217  1.0
  Ni  Ni34  1  0.866  0.866  0.675  1.0
  Ni  Ni35  1  0.191  0.191  0.325  1.0
  Ni  Ni36  1  0.866  0.191  0.000  1.0
  Ni  Ni37  1  0.191  0.866  0.000  1.0
  Ni  Ni38  1  0.101  0.601  0.500  1.0
  Ni  Ni39  1  0.601  0.101  0.500  1.0
[/CIF]
.