data_Hf2BMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29
_cell_length_b   5.29
_cell_length_c   5.29
_cell_angle_alpha   137.81
_cell_angle_beta   137.81
_cell_angle_gamma   61.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BMo
_chemical_formula_sum   'Hf2 B1 Mo1'
_cell_volume   65.85
_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  0.9  0.0  0.27  1.0
  Hf  Hf2  1  0.0  0.0  0.55  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.9  0.27  1.0

data_Hf2BMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   5.29
_cell_angle_alpha   111.1
_cell_angle_beta   111.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2BMo
_chemical_formula_sum   'Hf2 B1 Mo1'
_cell_volume   65.85
_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  0.45  0.0  0.45  1.0
  Hf  Hf1  1  0.73  0.0  0.63  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.63  0.9  0.63  1.0

Hf Hf B Mo
Hf Hf B Mo 0 3 + - o 0 1 + o o 0 2 + o o 1 3 o - o 2 3 o - o 