data_Ti2CuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   2.93
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CuCl
_chemical_formula_sum   'Ti2 Cu1 Cl1'
_cell_volume   59.61
_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  Ti2  1  0.46  0.46  0.21  1.0
  Ti  Ti3  1  0.46  0.46  0.75  1.0
  Cu  Cu1  1  0.0  0.0  0.48  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Ti2CuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   6.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2CuCl
_chemical_formula_sum   'Ti4 Cu2 Cl2'
_cell_volume   119.22
_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  0.46  0.0  0.21  1.0
  Ti  Ti1  2  0.46  0.0  0.75  1.0
  Cu  Cu2  2  0.0  0.0  0.48  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Ti Ti Cu Cl
Ti Ti Cu Cl 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 0 + o o 0 0 o + o 0 1 o o - 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 o o + 1 3 o + + 1 3 + o + 1 3 + + + 1 1 + o o 1 1 o + o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
Ti2CuCl crystallizes in the monoclinic Cm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to four equivalent Cu(1) and four equivalent Cl(1) atoms. There are a spread of Ti(1)-Cu(1) bond distances ranging from 2.69-2.92 Å. There are a spread of Ti(1)-Cl(1) bond distances ranging from 2.42-2.67 Å. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to four equivalent Cu(1) and four equivalent Cl(1) atoms. There are a spread of Ti(2)-Cu(1) bond distances ranging from 2.69-2.92 Å. There are a spread of Ti(2)-Cl(1) bond distances ranging from 2.56-2.80 Å. Cu(1) is bonded to four equivalent Ti(1) and four equivalent Ti(2) atoms to form a mixture of distorted edge and face-sharing CuTi8 cuboctahedra. Cl(1) is bonded in a body-centered cubic geometry to four equivalent Ti(1) and four equivalent Ti(2) atoms.