data_Zr2MnGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   4.51
_cell_length_c   3.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   98.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnGa
_chemical_formula_sum   'Zr2 Mn1 Ga1'
_cell_volume   65.05
_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  Zr2  1  0.47  0.71  0.62  1.0
  Zr  Zr3  1  0.47  0.29  0.62  1.0
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.94  0.0  0.0  1.0

data_Zr2MnGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.51
_cell_length_c   4.51
_cell_angle_alpha   98.58
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2MnGa
_chemical_formula_sum   'Zr2 Mn1 Ga1'
_cell_volume   65.05
_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  0.62  0.47  0.29  1.0
  Zr  Zr1  1  0.62  0.47  0.71  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Ga  Ga3  1  -0.0  0.94  0.0  1.0

Zr Zr Mn Ga
Zr Zr Mn Ga 0 1 o o o 2 3 - o o 
Zr2MnGa crystallizes in the triclinic P1 space group. There are two 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 Mn(1), and two equivalent Ga(1) atoms. Both Zr(1)-Zr(1) bond lengths are 3.23 Å. There is one shorter (1.89 Å) and one longer (2.62 Å) Zr(1)-Zr(2) bond length. There is one shorter (2.93 Å) and one longer (3.32 Å) Zr(1)-Mn(1) bond length. There is one shorter (2.63 Å) and one longer (3.06 Å) Zr(1)-Ga(1) bond length. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Mn(1), and two equivalent Ga(1) atoms. Both Zr(2)-Zr(2) bond lengths are 3.23 Å. There is one shorter (2.63 Å) and one longer (3.06 Å) Zr(2)-Mn(1) bond length. There is one shorter (2.93 Å) and one longer (3.32 Å) Zr(2)-Ga(1) bond length. Mn(1) is bonded in a single-bond geometry to two equivalent Zr(1), two equivalent Zr(2), and one Ga(1) atom. The Mn(1)-Ga(1) bond length is 0.26 Å. Ga(1) is bonded in a single-bond geometry to two equivalent Zr(1), two equivalent Zr(2), and one Mn(1) atom.