data_Hf2ScMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.1
_cell_length_b   5.1
_cell_length_c   5.63
_cell_angle_alpha   92.51
_cell_angle_beta   92.51
_cell_angle_gamma   33.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScMo
_chemical_formula_sum   'Hf2 Sc1 Mo1'
_cell_volume   81.66
_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  0.24  0.0  0.13  1.0
  Hf  Hf1  1  0.27  0.0  0.49  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.75  0.0  0.81  1.0

data_Hf2ScMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   5.1
_cell_length_c   5.63
_cell_angle_alpha   92.51
_cell_angle_beta   90.0
_cell_angle_gamma   106.95
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ScMo
_chemical_formula_sum   'Hf2 Sc1 Mo1'
_cell_volume   81.66
_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  0.73  0.51  1.0
  Hf  Hf1  1  0.0  0.76  0.87  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.25  0.19  1.0

Hf Hf Sc Mo
Hf Hf Sc Mo 0 2 o o o 0 1 o o o 2 3 - o - 