data_SrCaHf2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.98
_cell_length_b   6.98
_cell_length_c   6.98
_cell_angle_alpha   152.34
_cell_angle_beta   126.58
_cell_angle_gamma   61.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaHf2
_chemical_formula_sum   'Sr1 Ca1 Hf2'
_cell_volume   125.55
_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  0.14  0.17  1.0
  Ca  Ca0  1  0.0  0.0  0.75  1.0
  Hf  Hf1  1  0.0  0.14  0.72  1.0
  Hf  Hf2  1  0.0  0.0  0.37  1.0

data_SrCaHf2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.33
_cell_length_b   6.27
_cell_length_c   6.98
_cell_angle_alpha   116.71
_cell_angle_beta   103.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaHf2
_chemical_formula_sum   'Sr1 Ca1 Hf2'
_cell_volume   125.55
_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  0.86  0.03  0.03  1.0
  Ca  Ca1  1  0.0  0.75  0.75  1.0
  Hf  Hf2  1  0.0  0.37  0.37  1.0
  Hf  Hf3  1  0.86  0.59  0.59  1.0

Sr Ca Hf Hf