data_HfCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.4
_cell_length_b   8.4
_cell_length_c   8.4
_cell_angle_alpha   20.04
_cell_angle_beta   20.04
_cell_angle_gamma   20.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrSi2
_chemical_formula_sum   'Hf1 Cr1 Si2'
_cell_volume   60.8
_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
  Hf  Hf1  1  0.0  0.0  0.34  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.0  0.23  1.0
  Si  Si3  1  0.0  0.0  0.44  1.0

data_HfCrSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   2.92
_cell_length_c   8.4
_cell_angle_alpha   90.0
_cell_angle_beta   101.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCrSi2
_chemical_formula_sum   'Hf2 Cr2 Si4'
_cell_volume   121.6
_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
  Hf  Hf0  2  0.0  0.0  0.66  1.0
  Cr  Cr1  2  0.0  0.0  0.0  1.0
  Si  Si2  2  0.0  0.0  0.56  1.0
  Si  Si3  2  0.0  0.0  0.77  1.0

Hf Cr Si Si
Hf Cr Si Si 0 2 o o o 0 3 o o o 1 2 o o o 