data_Ca2HfSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.1
_cell_length_b   6.1
_cell_length_c   6.1
_cell_angle_alpha   139.38
_cell_angle_beta   139.38
_cell_angle_gamma   58.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2HfSi
_chemical_formula_sum   'Ca2 Hf1 Si1'
_cell_volume   95.44
_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  0.12  0.0  0.66  1.0
  Ca  Ca1  1  0.0  0.12  0.66  1.0
  Hf  Hf2  1  0.0  0.0  0.32  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   5.99
_cell_length_b   5.99
_cell_length_c   6.1
_cell_angle_alpha   90.0
_cell_angle_beta   119.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2HfSi
_chemical_formula_sum   'Ca4 Hf2 Si2'
_cell_volume   190.88
_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  4  0.1  0.44  0.54  1.0
  Hf  Hf1  2  0.32  0.0  0.32  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0

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