data_SrHfSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   149.26
_cell_angle_beta   129.28
_cell_angle_gamma   60.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfSc2
_chemical_formula_sum   'Sr1 Hf1 Sc2'
_cell_volume   111.36
_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  0.67  1.0
  Hf  Hf0  1  0.0  0.81  0.11  1.0
  Sc  Sc1  1  0.0  0.0  0.33  1.0
  Sc  Sc2  1  0.74  0.0  0.6  1.0

data_SrHfSc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.48
_cell_length_b   5.63
_cell_length_c   6.57
_cell_angle_alpha   115.36
_cell_angle_beta   105.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrHfSc2
_chemical_formula_sum   'Sr1 Hf1 Sc2'
_cell_volume   111.36
_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  0.67  0.67  1.0
  Hf  Hf1  1  0.19  0.3  0.3  1.0
  Sc  Sc2  1  0.0  0.33  0.33  1.0
  Sc  Sc3  1  0.0  0.6  0.86  1.0

Sr Hf Sc Sc