data_TaCo2Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.3
_cell_length_b   4.3
_cell_length_c   4.3
_cell_angle_alpha   126.22
_cell_angle_beta   126.22
_cell_angle_gamma   79.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCo2Cu
_chemical_formula_sum   'Ta1 Co2 Cu1'
_cell_volume   50.15
_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  0.0  0.0  0.31  1.0
  Co  Co0  1  0.0  0.95  0.65  1.0
  Co  Co1  1  0.95  0.0  0.65  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_TaCo2Cu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   4.3
_cell_angle_alpha   90.0
_cell_angle_beta   129.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaCo2Cu
_chemical_formula_sum   'Ta2 Co4 Cu2'
_cell_volume   100.29
_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  0.19  0.5  0.69  1.0
  Co  Co1  4  0.32  0.03  0.29  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0

Ta Co Co Cu