data_HfSc2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.27
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfSc2Se
_chemical_formula_sum   'Hf1 Sc2 Se1'
_cell_volume   88.26
_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  0.99  0.0  0.4  1.0
  Sc  Sc1  1  0.0  0.0  0.07  1.0
  Sc  Sc2  1  0.99  0.0  0.1  1.0
  Se  Se3  1  0.0  0.0  0.27  1.0

data_HfSc2Se
_symmetry_space_group_name_H-M   Cmm2
_cell_length_a   3.98
_cell_length_b   5.17
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   35
_chemical_formula_structural   HfSc2Se
_chemical_formula_sum   'Hf2 Sc4 Se2'
_cell_volume   176.51
_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, y, z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  '-x+1/2, y+1/2, z'
  8  '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  0.6  1.0
  Sc  Sc1  2  0.0  0.0  0.9  1.0
  Sc  Sc2  2  0.0  0.0  0.93  1.0
  Se  Se3  2  0.0  0.0  0.73  1.0

Hf Sc Sc Se
Hf Sc Sc Se 0 3 + o o 1 2 - o o 2 3 + o o 