data_HfMoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   4.74
_cell_angle_alpha   102.61
_cell_angle_beta   102.61
_cell_angle_gamma   39.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoSe2
_chemical_formula_sum   'Hf1 Mo1 Se2'
_cell_volume   70.93
_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  0.03  0.0  0.06  1.0
  Mo  Mo1  1  0.52  0.0  0.74  1.0
  Se  Se2  1  0.08  0.0  0.29  1.0
  Se  Se3  1  0.61  0.0  0.45  1.0

data_HfMoSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   4.74
_cell_length_c   4.89
_cell_angle_alpha   102.61
_cell_angle_beta   109.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoSe2
_chemical_formula_sum   'Hf1 Mo1 Se2'
_cell_volume   70.93
_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  0.06  0.03  1.0
  Mo  Mo1  1  0.0  0.74  0.52  1.0
  Se  Se2  1  0.0  0.29  0.08  1.0
  Se  Se3  1  0.0  0.45  0.61  1.0

Hf Mo Se Se
Hf Mo Se Se 0 2 o o o 1 3 o o o 