data_Sr2HfSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95
_cell_length_b   4.95
_cell_length_c   8.99
_cell_angle_alpha   102.28
_cell_angle_beta   102.28
_cell_angle_gamma   46.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2HfSe
_chemical_formula_sum   'Sr2 Hf1 Se1'
_cell_volume   155.3
_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  Sr2  1  0.06  0.0  0.81  1.0
  Sr  Sr3  1  0.95  0.0  0.94  1.0
  Hf  Hf0  1  0.51  0.0  0.38  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0

data_Sr2HfSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.95
_cell_length_c   8.99
_cell_angle_alpha   102.28
_cell_angle_beta   90.0
_cell_angle_gamma   113.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2HfSe
_chemical_formula_sum   'Sr2 Hf1 Se1'
_cell_volume   155.3
_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  0.05  0.06  1.0
  Sr  Sr1  1  0.0  0.94  0.19  1.0
  Hf  Hf2  1  0.0  0.49  0.62  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Sr Sr Hf Se
Sr Sr Hf Se 0 1 - o o 0 2 o o o 0 2 - o o 0 2 o - o 1 3 + o + 1 2 o + + 1 2 + o + 1 2 o o + 2 3 + - o 2 3 o o o 2 3 + o o 2 2 o + o 2 2 + - o 2 2 + o o 