data_Zr3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   3.11
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ga
_chemical_formula_sum   'Zr3 Ga1'
_cell_volume   84.71
_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  Zr1  1  0.55  0.19  0.56  1.0
  Zr  Zr2  1  0.55  0.81  0.56  1.0
  Zr  Zr3  1  0.1  0.0  0.0  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0

data_Zr3Ga
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   109.44
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ga
_chemical_formula_sum   'Zr3 Ga1'
_cell_volume   84.71
_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  Zr0  1  0.0  0.1  0.0  1.0
  Zr  Zr1  1  0.56  0.55  0.19  1.0
  Zr  Zr2  1  0.56  0.55  0.81  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

Zr Zr Zr Ga
Zr Zr Zr Ga 0 1 o - o 2 3 o o o 
Zr3Ga crystallizes in the triclinic P1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Zr(3), and two equivalent Ga(1) atoms. Both Zr(1)-Zr(1) bond lengths are 3.11 Å. There is one shorter (2.07 Å) and one longer (3.30 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.67 Å) and one longer (2.87 Å) Zr(1)-Zr(3) bond length. There is one shorter (3.23 Å) and one longer (3.40 Å) Zr(1)-Ga(1) bond length. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and two equivalent Ga(1) atoms. There is one shorter (2.67 Å) and one longer (2.87 Å) Zr(2)-Ga(1) bond length. In the third Zr site, Zr(3) is bonded in a single-bond geometry to two equivalent Zr(1) and one Ga(1) atom. The Zr(3)-Ga(1) bond length is 0.55 Å. Ga(1) is bonded in a single-bond geometry to one Zr(3), two equivalent Zr(1), and two equivalent Zr(2) atoms.