data_HfTa2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfTa2Co
_chemical_formula_sum   'Hf1 Ta2 Co1'
_cell_volume   67.63
_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
  Hf  Hf1  1  0.25  0.25  0.0  1.0
  Ta  Ta2  1  0.25  0.0  0.67  1.0
  Ta  Ta3  1  0.0  0.25  0.67  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_HfTa2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   3.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfTa2Co
_chemical_formula_sum   'Hf2 Ta4 Co2'
_cell_volume   135.26
_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
  Hf  Hf0  2  0.25  0.0  0.0  1.0
  Ta  Ta1  4  0.12  0.12  0.67  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0

Hf Ta Ta Co
Hf Ta Ta Co 0 3 o o o 0 2 o o - 0 1 o o - 1 3 o o + 1 2 o o o 2 3 o o + 