data_TaCo2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   2.89
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Cu
_chemical_formula_sum   'Ta1 Co2 Cu1'
_cell_volume   52.22
_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
  Ta  Ta3  1  0.45  0.45  0.73  1.0
  Co  Co0  1  0.0  0.0  0.26  1.0
  Co  Co1  1  0.45  0.45  0.46  1.0
  Cu  Cu2  1  0.0  0.0  0.9  1.0

data_TaCo2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   6.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCo2Cu
_chemical_formula_sum   'Ta2 Co4 Cu2'
_cell_volume   104.45
_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
  Ta  Ta0  2  0.45  0.0  0.73  1.0
  Co  Co1  2  0.0  0.0  0.26  1.0
  Co  Co2  2  0.45  0.0  0.46  1.0
  Cu  Cu3  2  0.0  0.0  0.9  1.0

Ta Co Co Cu
Ta Co Co Cu 0 2 o o o 0 3 + + o 0 3 + o o 0 3 o + o 0 3 o o o 1 2 - - o 1 2 - o o 1 2 o - o 1 2 o o o 1 3 o o - 
TaCo2Cu crystallizes in the monoclinic Cm space group. Ta(1) is bonded in a 5-coordinate geometry to one Co(2) and four equivalent Cu(1) atoms. The Ta(1)-Co(2) bond length is 1.70 Å. There are a spread of Ta(1)-Cu(1) bond distances ranging from 2.13-2.51 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to four equivalent Co(1), four equivalent Co(2), and one Cu(1) atom. All Co(1)-Co(1) bond lengths are 2.89 Å. There are a spread of Co(1)-Co(2) bond distances ranging from 2.20-2.57 Å. The Co(1)-Cu(1) bond length is 2.23 Å. In the second Co site, Co(2) is bonded in a single-bond geometry to one Ta(1) and four Co(1,1) atoms. Both Co(2)-Co(1) bond lengths are 2.39 Å. In the third Co site, Co(1) is bonded in a 9-coordinate geometry to four equivalent Co(1), four equivalent Co(2), and one Cu(1) atom. The Co(1)-Cu(1) bond length is 2.23 Å. Cu(1) is bonded in a 5-coordinate geometry to four equivalent Ta(1) and one Co(1) atom.