data_SrHfMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfMo2
_chemical_formula_sum   'Sr1 Hf1 Mo2'
_cell_volume   83.19
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Hf  Hf0  1  0.0  0.0  0.94  1.0
  Mo  Mo1  1  0.74  0.0  0.13  1.0
  Mo  Mo2  1  0.74  0.0  0.76  1.0

data_SrHfMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   2.98
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfMo2
_chemical_formula_sum   'Sr1 Hf1 Mo2'
_cell_volume   83.19
_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
  Sr  Sr0  1  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.0  0.0  0.94  1.0
  Mo  Mo2  1  0.74  0.0  0.13  1.0
  Mo  Mo3  1  0.74  0.0  0.76  1.0

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