data_TiGaCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.8
_cell_length_b   2.8
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiGaCu2
_chemical_formula_sum   'Ti1 Ga1 Cu2'
_cell_volume   55.75
_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
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.0  0.0  0.56  1.0
  Cu  Cu0  1  0.4  0.4  0.86  1.0
  Cu  Cu1  1  0.4  0.4  0.26  1.0

data_TiGaCu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   7.12
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiGaCu2
_chemical_formula_sum   'Ti2 Ga2 Cu4'
_cell_volume   111.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Ti  Ti0  2  0.0  0.0  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.56  1.0
  Cu  Cu2  2  0.4  0.0  0.26  1.0
  Cu  Cu3  2  0.4  0.0  0.86  1.0

Ti Ga Cu Cu
Ti Ga Cu Cu 0 2 - o - 0 2 o - - 0 2 o o - 0 1 o o - 0 3 o o o 0 3 o - o 0 3 - o o 0 3 - - o 1 3 - - o 1 3 - o o 1 3 o - o 1 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 1 + o o 1 1 o + o 2 3 o o + 3 3 + o o 3 3 o + o 
TiCu2Ga crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 1-coordinate geometry to one Cu(1) and one Cu(2) atom. The Ti(1)-Cu(1) bond length is 1.86 Å. The Ti(1)-Cu(2) bond length is 2.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one Ti(1) and three equivalent Ga(1) atoms. There is one shorter (2.66 Å) and two longer (2.94 Å) Cu(1)-Ga(1) bond lengths. In the second Cu site, Cu(2) is bonded in a 1-coordinate geometry to one Ti(1) and three equivalent Ga(1) atoms. There is one shorter (2.66 Å) and two longer (2.94 Å) Cu(2)-Ga(1) bond lengths. Ga(1) is bonded in a 10-coordinate geometry to three equivalent Cu(1), three equivalent Cu(2), and four equivalent Ga(1) atoms. All Ga(1)-Ga(1) bond lengths are 2.80 Å.