data_SrHfMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.48
_cell_length_b   4.48
_cell_length_c   7.23
_cell_angle_alpha   95.28
_cell_angle_beta   95.28
_cell_angle_gamma   43.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfMo2
_chemical_formula_sum   'Sr1 Hf1 Mo2'
_cell_volume   99.04
_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  0.9  0.0  0.8  1.0
  Hf  Hf0  1  0.95  0.0  0.14  1.0
  Mo  Mo1  1  0.54  0.0  1.0  1.0
  Mo  Mo2  1  0.65  0.0  0.05  1.0

data_SrHfMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   4.48
_cell_length_c   7.23
_cell_angle_alpha   95.28
_cell_angle_beta   90.0
_cell_angle_gamma   111.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfMo2
_chemical_formula_sum   'Sr1 Hf1 Mo2'
_cell_volume   99.04
_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  0.1  0.2  1.0
  Hf  Hf1  1  0.0  0.05  0.86  1.0
  Mo  Mo2  1  0.0  0.35  0.95  1.0
  Mo  Mo3  1  0.0  0.46  0.0  1.0

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