data_Hf2MoSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MoSe
_chemical_formula_sum   'Hf2 Mo1 Se1'
_cell_volume   74.13
_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  0.5  0.86  0.66  1.0
  Hf  Hf1  1  0.5  0.14  0.66  1.0
  Mo  Mo2  1  0.01  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_Hf2MoSe
_symmetry_space_group_name_H-M   P2
_cell_length_a   4.77
_cell_length_b   3.32
_cell_length_c   4.77
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Hf2MoSe
_chemical_formula_sum   'Hf2 Mo1 Se1'
_cell_volume   74.13
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.34  0.86  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

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