data_HfRhSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.65
_cell_length_b   7.65
_cell_length_c   7.65
_cell_angle_alpha   29.69
_cell_angle_beta   29.69
_cell_angle_gamma   29.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfRhSe2
_chemical_formula_sum   'Hf1 Rh1 Se2'
_cell_volume   97.35
_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  0.0  0.27  1.0
  Rh  Rh1  1  0.0  0.0  0.62  1.0
  Se  Se2  1  0.0  0.0  0.87  1.0
  Se  Se3  1  0.0  0.0  0.06  1.0

data_HfRhSe2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.79
_cell_length_b   3.92
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   107.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfRhSe2
_chemical_formula_sum   'Hf2 Rh2 Se4'
_cell_volume   194.71
_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  0.73  1.0
  Rh  Rh1  2  0.0  0.0  0.38  1.0
  Se  Se2  2  0.0  0.0  0.13  1.0
  Se  Se3  2  0.0  0.0  0.94  1.0

Hf Rh Se Se
Hf Rh Se Se 0 3 o o o 1 2 o o o 2 3 o o + 