data_Ta2CoCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   8.96
_cell_angle_alpha   18.06
_cell_angle_beta   18.06
_cell_angle_gamma   18.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2CoCu
_chemical_formula_sum   'Ta2 Co1 Cu1'
_cell_volume   60.46
_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  Ta2  1  0.0  0.0  0.71  1.0
  Ta  Ta3  1  0.0  0.0  0.74  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.0  0.0  0.22  1.0

data_Ta2CoCu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.87
_cell_length_b   2.81
_cell_length_c   8.96
_cell_angle_alpha   90.0
_cell_angle_beta   100.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ta2CoCu
_chemical_formula_sum   'Ta4 Co2 Cu2'
_cell_volume   120.92
_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  0.0  0.0  0.26  1.0
  Ta  Ta1  2  0.0  0.0  0.29  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0
  Cu  Cu3  2  0.0  0.0  0.78  1.0

Ta Ta Co Cu
Ta Ta Co Cu 0 1 o o o 1 2 o o + 2 3 o o o 