data_HfNb2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   138.39
_cell_angle_beta   138.39
_cell_angle_gamma   60.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfNb2Co
_chemical_formula_sum   'Hf1 Nb2 Co1'
_cell_volume   68.2
_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  0.0  0.0  0.66  1.0
  Nb  Nb2  1  0.0  0.91  0.33  1.0
  Nb  Nb3  1  0.91  0.0  0.33  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0

data_HfNb2Co
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   120.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfNb2Co
_chemical_formula_sum   'Hf2 Nb4 Co2'
_cell_volume   136.39
_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  0.0  0.0  0.66  1.0
  Nb  Nb1  4  0.04  0.04  0.42  1.0
  Co  Co2  2  0.0  0.0  0.0  1.0

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