data_CaHfSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   6.46
_cell_angle_alpha   147.44
_cell_angle_beta   142.96
_cell_angle_gamma   50.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfSi2
_chemical_formula_sum   'Ca1 Hf1 Si2'
_cell_volume   86.79
_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
  Ca  Ca0  1  0.0  0.0  0.49  1.0
  Hf  Hf1  1  0.0  0.05  0.68  1.0
  Si  Si2  1  0.0  0.0  0.87  1.0
  Si  Si3  1  0.81  0.0  0.65  1.0

data_CaHfSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   4.1
_cell_length_c   6.46
_cell_angle_alpha   108.52
_cell_angle_beta   106.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaHfSi2
_chemical_formula_sum   'Ca1 Hf1 Si2'
_cell_volume   86.79
_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
  Ca  Ca0  1  0.0  0.49  0.49  1.0
  Hf  Hf1  1  0.95  0.63  0.63  1.0
  Si  Si2  1  0.0  0.65  0.84  1.0
  Si  Si3  1  0.0  0.87  0.87  1.0

Ca Hf Si Si
Ca Hf Si Si 0 1 o o o 2 3 - o o 