data_HfScMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.54
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   98.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScMo2
_chemical_formula_sum   'Hf1 Sc1 Mo2'
_cell_volume   72.75
_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  0.03  0.0  0.76  1.0
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.1  0.27  0.12  1.0
  Mo  Mo2  1  0.95  0.27  0.39  1.0

data_HfScMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.54
_cell_length_c   5.58
_cell_angle_alpha   90.0
_cell_angle_beta   98.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfScMo2
_chemical_formula_sum   'Hf1 Sc1 Mo2'
_cell_volume   72.75
_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  0.03  0.0  0.76  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.1  0.27  0.12  1.0
  Mo  Mo3  1  0.95  0.27  0.39  1.0

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