data_Mn2GaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68
_cell_length_b   4.68
_cell_length_c   4.68
_cell_angle_alpha   143.43
_cell_angle_beta   127.43
_cell_angle_gamma   65.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2GaCu
_chemical_formula_sum   'Mn2 Ga1 Cu1'
_cell_volume   47.95
_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
  Mn  Mn2  1  0.0  0.0  0.1  1.0
  Mn  Mn3  1  0.47  0.0  0.85  1.0
  Ga  Ga1  1  0.0  0.07  0.98  1.0
  Cu  Cu0  1  0.0  0.0  0.93  1.0

data_Mn2GaCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.15
_cell_length_c   4.68
_cell_angle_alpha   116.28
_cell_angle_beta   108.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2GaCu
_chemical_formula_sum   'Mn2 Ga1 Cu1'
_cell_volume   47.95
_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
  Mn  Mn0  1  0.62  0.15  0.62  1.0
  Mn  Mn1  1  0.9  0.9  0.9  1.0
  Ga  Ga2  1  0.02  0.09  0.09  1.0
  Cu  Cu3  1  0.07  0.07  0.07  1.0

Mn Mn Ga Cu
Mn Mn Ga Cu 0 2 o o - 0 3 o o - 0 1 - o - 1 3 o o o 1 3 + o o 1 2 o o o 1 2 + o o 2 3 o o o 
Mn2CuGa crystallizes in the triclinic P1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 2-coordinate geometry to two equivalent Mn(2), one Cu(1), and one Ga(1) atom. There is one shorter (2.00 Å) and one longer (2.80 Å) Mn(1)-Mn(2) bond length. The Mn(1)-Cu(1) bond length is 0.80 Å. The Mn(1)-Ga(1) bond length is 0.84 Å. In the second Mn site, Mn(2) is bonded in a 10-coordinate geometry to two equivalent Mn(1), two equivalent Mn(2), three equivalent Cu(1), and three equivalent Ga(1) atoms. Both Mn(2)-Mn(2) bond lengths are 2.94 Å. There are a spread of Mn(2)-Cu(1) bond distances ranging from 2.28-3.15 Å. There are a spread of Mn(2)-Ga(1) bond distances ranging from 2.27-2.97 Å. Cu(1) is bonded in a distorted single-bond geometry to one Mn(1), three equivalent Mn(2), and one Ga(1) atom. The Cu(1)-Ga(1) bond length is 0.21 Å. Ga(1) is bonded in a single-bond geometry to one Mn(1), three equivalent Mn(2), and one Cu(1) atom.