data_Ca2HfSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.74
_cell_length_b   10.74
_cell_length_c   10.74
_cell_angle_alpha   17.96
_cell_angle_beta   17.96
_cell_angle_gamma   17.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfSi
_chemical_formula_sum   'Ca2 Hf1 Si1'
_cell_volume   102.79
_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  0.46  1.0
  Ca  Ca1  1  0.0  0.0  0.23  1.0
  Hf  Hf2  1  0.0  0.0  0.84  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0

data_Ca2HfSi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.81
_cell_length_b   3.35
_cell_length_c   10.74
_cell_angle_alpha   90.0
_cell_angle_beta   100.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2HfSi
_chemical_formula_sum   'Ca4 Hf2 Si2'
_cell_volume   205.58
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.54  1.0
  Ca  Ca1  2  0.0  0.0  0.77  1.0
  Hf  Hf2  2  0.0  0.0  0.16  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Ca Ca Hf Si