data_HfCoMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.69
_cell_length_b   4.69
_cell_length_c   5.04
_cell_angle_alpha   102.86
_cell_angle_beta   102.86
_cell_angle_gamma   36.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoMo2
_chemical_formula_sum   'Hf1 Co1 Mo2'
_cell_volume   64.0
_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  0.54  0.0  0.37  1.0
  Co  Co0  1  0.92  0.0  0.47  1.0
  Mo  Mo2  1  0.7  0.0  0.74  1.0
  Mo  Mo3  1  0.14  0.0  0.67  1.0

data_HfCoMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.69
_cell_length_c   5.04
_cell_angle_alpha   102.86
_cell_angle_beta   90.0
_cell_angle_gamma   108.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoMo2
_chemical_formula_sum   'Hf1 Co1 Mo2'
_cell_volume   64.0
_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  Hf0  1  0.0  0.46  0.63  1.0
  Co  Co1  1  0.0  0.08  0.53  1.0
  Mo  Mo2  1  0.0  0.3  0.26  1.0
  Mo  Mo3  1  0.0  0.86  0.33  1.0

Hf Co Mo Mo
Hf Co Mo Mo 0 2 o o o 0 1 o o o 1 3 + o o 1 2 o o o 2 3 + o o 