data_TiCuSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48
_cell_length_b   8.48
_cell_length_c   8.48
_cell_angle_alpha   18.93
_cell_angle_beta   18.93
_cell_angle_gamma   18.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiCuSi2
_chemical_formula_sum   'Ti1 Cu1 Si2'
_cell_volume   56.06
_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
  Cu  Cu0  1  0.0  0.0  0.48  1.0
  Si  Si1  1  0.0  0.0  0.81  1.0
  Si  Si2  1  0.0  0.0  0.16  1.0

data_TiCuSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.83
_cell_length_b   2.79
_cell_length_c   8.48
_cell_angle_alpha   90.0
_cell_angle_beta   100.95
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiCuSi2
_chemical_formula_sum   'Ti2 Cu2 Si4'
_cell_volume   112.11
_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
  Si  Si1  2  0.0  0.0  0.19  1.0
  Cu  Cu2  2  0.0  0.0  0.52  1.0
  Si  Si3  2  0.0  0.0  0.84  1.0

Ti Cu Si Si
Ti Cu Si Si 0 2 o o - 0 3 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 1 2 o o o 
TiCuSi2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a linear geometry to one Si(1) and one Si(2) atom. The Ti(1)-Si(1) bond length is 1.59 Å. The Ti(1)-Si(2) bond length is 1.32 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to six Cu(1,1); one Si(1); and one Si(2) atom to form a mixture of edge and corner-sharing CuCu6Si2 hexagonal bipyramids. All Cu(1)-Cu(1,1) bond lengths are 2.79 Å. The Cu(1)-Si(1) bond length is 2.79 Å. The Cu(1)-Si(2) bond length is 2.79 Å. In the second Cu site, Cu(1) is bonded to six Cu(1,1); one Si(1); and one Si(2) atom to form a mixture of edge and corner-sharing CuCu6Si2 hexagonal bipyramids. Both Cu(1)-Cu(1) bond lengths are 2.79 Å. The Cu(1)-Si(1) bond length is 2.79 Å. The Cu(1)-Si(2) bond length is 2.79 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a single-bond geometry to one Ti(1) and one Cu(1) atom. In the second Si site, Si(2) is bonded in a single-bond geometry to one Ti(1) and one Cu(1) atom.