data_Hf2RuCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.39
_cell_length_b   7.39
_cell_length_c   7.39
_cell_angle_alpha   29.9
_cell_angle_beta   29.9
_cell_angle_gamma   29.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2RuCl
_chemical_formula_sum   'Hf2 Ru1 Cl1'
_cell_volume   88.66
_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  0.3  1.0
  Hf  Hf2  1  0.0  0.0  0.85  1.0
  Ru  Ru3  1  0.0  0.0  0.57  1.0
  Cl  Cl0  1  0.0  0.0  0.0  1.0

data_Hf2RuCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.6
_cell_length_b   3.81
_cell_length_c   7.39
_cell_angle_alpha   90.0
_cell_angle_beta   107.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf2RuCl
_chemical_formula_sum   'Hf4 Ru2 Cl2'
_cell_volume   177.32
_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  0.15  1.0
  Hf  Hf1  2  0.0  0.0  0.7  1.0
  Ru  Ru2  2  0.0  0.0  0.43  1.0
  Cl  Cl3  2  0.0  0.0  0.0  1.0

Hf Hf Ru Cl
Hf Hf Ru Cl 0 3 o o o 0 2 o o o 1 3 o o + 1 2 o o o 