data_HfVSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.62
_cell_angle_alpha   99.24
_cell_angle_beta   99.24
_cell_angle_gamma   39.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfVSe2
_chemical_formula_sum   'Hf1 V1 Se2'
_cell_volume   70.76
_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  0.71  0.0  0.8  1.0
  V  V3  1  0.45  0.0  0.59  1.0
  Se  Se1  1  0.97  0.0  0.4  1.0
  Se  Se2  1  0.74  0.0  0.04  1.0

data_HfVSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.32
_cell_length_b   4.62
_cell_length_c   4.97
_cell_angle_alpha   99.24
_cell_angle_beta   109.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfVSe2
_chemical_formula_sum   'Hf1 V1 Se2'
_cell_volume   70.76
_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  0.8  0.71  1.0
  V  V1  1  0.0  0.59  0.45  1.0
  Se  Se2  1  0.0  0.04  0.74  1.0
  Se  Se3  1  0.0  0.4  0.97  1.0

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