data_HfCoSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   134.83
_cell_angle_beta   134.83
_cell_angle_gamma   65.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCoSi2
_chemical_formula_sum   'Hf1 Co1 Si2'
_cell_volume   57.9
_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  0.11  1.0
  Co  Co0  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.0  0.88  0.05  1.0
  Si  Si3  1  0.88  0.0  0.05  1.0

data_HfCoSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.31
_cell_length_b   5.31
_cell_length_c   4.89
_cell_angle_alpha   90.0
_cell_angle_beta   122.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfCoSi2
_chemical_formula_sum   'Hf2 Co2 Si4'
_cell_volume   115.79
_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  0.11  1.0
  Co  Co1  2  0.0  0.0  0.0  1.0
  Si  Si2  4  0.06  0.06  0.18  1.0

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