The material described by Zr4NbGa3 crystallizes in the tetragonal I4/mcm space group. Zr(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Ga(2), and four equivalent Ga(1) atoms. Nb(1) is bonded in a 14-coordinate geometry to eight equivalent Zr(1), two equivalent Nb(1), and four equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to eight equivalent Zr(1) and two equivalent Nb(1) atoms. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to eight equivalent Zr(1) and two equivalent Ga(2) atoms. is represented by the CIF file [CIF]
data_Zr4NbGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.335
_cell_length_b   8.073
_cell_length_c   8.073
_cell_angle_alpha   83.731
_cell_angle_beta   70.713
_cell_angle_gamma   70.713
_symmetry_Int_Tables_number   1
_cell_volume   309.764
_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
  Zr  Zr0  1  0.721  0.860  0.698  1.0
  Zr  Zr1  1  0.279  0.140  0.302  1.0
  Zr  Zr2  1  0.779  0.302  0.140  1.0
  Zr  Zr3  1  0.221  0.698  0.860  1.0
  Zr  Zr4  1  0.581  0.698  0.140  1.0
  Zr  Zr5  1  0.419  0.302  0.860  1.0
  Zr  Zr6  1  0.081  0.140  0.698  1.0
  Zr  Zr7  1  0.919  0.860  0.302  1.0
  Nb  Nb8  1  0.750  0.500  0.500  1.0
  Nb  Nb9  1  0.250  0.500  0.500  1.0
  Ga  Ga10  1  0.159  0.500  0.183  1.0
  Ga  Ga11  1  0.841  0.500  0.817  1.0
  Ga  Ga12  1  0.341  0.817  0.500  1.0
  Ga  Ga13  1  0.659  0.183  0.500  1.0
  Ga  Ga14  1  0.250  1.000  0.000  1.0
  Ga  Ga15  1  0.750  0.000  1.000  1.0
[/CIF]
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The material described by Zr4NbGa3 crystallizes in the tetragonal I4/mcm space group. Zr(1) is bonded in a 6-coordinate geometry to two equivalent Nb(1), two equivalent Ga(2), and four equivalent Ga(1) atoms. Nb(1) is bonded in a 14-coordinate geometry to eight equivalent Zr(1), two equivalent Nb(1), and four equivalent Ga(1) atoms. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 10-coordinate geometry to eight equivalent Zr(1) and two equivalent Nb(1) atoms. In the second Ga site, Ga(2) is bonded in a 10-coordinate geometry to eight equivalent Zr(1) and two equivalent Ga(2) atoms. is represented by the CIF file [CIF]
data_Zr4NbGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.335
_cell_length_b   8.073
_cell_length_c   8.073
_cell_angle_alpha   83.731
_cell_angle_beta   70.713
_cell_angle_gamma   70.713
_symmetry_Int_Tables_number   1
_cell_volume   309.764
_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
  Zr  Zr0  1  0.721  0.860  0.698  1.0
  Zr  Zr1  1  0.279  0.140  0.302  1.0
  Zr  Zr2  1  0.779  0.302  0.140  1.0
  Zr  Zr3  1  0.221  0.698  0.860  1.0
  Zr  Zr4  1  0.581  0.698  0.140  1.0
  Zr  Zr5  1  0.419  0.302  0.860  1.0
  Zr  Zr6  1  0.081  0.140  0.698  1.0
  Zr  Zr7  1  0.919  0.860  0.302  1.0
  Nb  Nb8  1  0.750  0.500  0.500  1.0
  Nb  Nb9  1  0.250  0.500  0.500  1.0
  Ga  Ga10  1  0.159  0.500  0.183  1.0
  Ga  Ga11  1  0.841  0.500  0.817  1.0
  Ga  Ga12  1  0.341  0.817  0.500  1.0
  Ga  Ga13  1  0.659  0.183  0.500  1.0
  Ga  Ga14  1  0.250  1.000  0.000  1.0
  Ga  Ga15  1  0.750  0.000  1.000  1.0
[/CIF]
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