data_HfCrSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   4.89
_cell_angle_alpha   110.69
_cell_angle_beta   110.69
_cell_angle_gamma   50.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrSi2
_chemical_formula_sum   'Hf1 Cr1 Si2'
_cell_volume   60.6
_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  0.83  0.0  0.25  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.24  0.0  0.72  1.0
  Si  Si3  1  0.42  0.0  0.78  1.0

data_HfCrSi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.18
_cell_length_c   4.89
_cell_angle_alpha   110.69
_cell_angle_beta   90.0
_cell_angle_gamma   115.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCrSi2
_chemical_formula_sum   'Hf1 Cr1 Si2'
_cell_volume   60.6
_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  Hf0  1  0.0  0.17  0.75  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.58  0.22  1.0
  Si  Si3  1  0.0  0.76  0.28  1.0

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