data_ZrNb2Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNb2Ga
_chemical_formula_sum   'Zr1 Nb2 Ga1'
_cell_volume   95.2
_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
  Zr  Zr3  1  0.62  0.62  0.62  1.0
  Nb  Nb1  1  0.44  0.44  0.44  1.0
  Nb  Nb2  1  0.81  0.81  0.81  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_ZrNb2Ga
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   ZrNb2Ga
_chemical_formula_sum   'Zr3 Nb6 Ga3'
_cell_volume   285.59
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.38  1.0
  Nb  Nb1  3  0.0  0.0  0.19  1.0
  Nb  Nb2  3  0.0  0.0  0.56  1.0
  Ga  Ga3  3  0.0  0.0  0.0  1.0

Zr Nb Nb Ga
ZrNb2Ga crystallizes in the trigonal R3m space group. Zr(1) is bonded in a 5-coordinate geometry to one Nb(1), one Nb(2), and three equivalent Ga(1) atoms. The Zr(1)-Nb(1) bond length is 2.36 Å. The Zr(1)-Nb(2) bond length is 2.36 Å. All Zr(1)-Ga(1) bond lengths are 3.01 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted single-bond geometry to one Zr(1) and three equivalent Ga(1) atoms. All Nb(1)-Ga(1) bond lengths are 3.23 Å. In the second Nb site, Nb(2) is bonded in a linear geometry to one Zr(1) and one Ga(1) atom. The Nb(2)-Ga(1) bond length is 2.36 Å. Ga(1) is bonded in a 7-coordinate geometry to three equivalent Zr(1), one Nb(2), and three equivalent Nb(1) atoms.