data_HfMgSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47
_cell_length_b   3.47
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgSe
_chemical_formula_sum   'Hf1 Mg1 Se1'
_cell_volume   65.61
_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  0.73  0.0  0.08  1.0
  Mg  Mg1  1  0.0  0.0  0.24  1.0
  Se  Se2  1  0.0  0.0  0.3  1.0

data_HfMgSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.47
_cell_length_b   6.0
_cell_length_c   6.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMgSe
_chemical_formula_sum   'Hf2 Mg2 Se2'
_cell_volume   131.23
_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  0.23  0.5  0.08  1.0
  Mg  Mg1  2  0.0  0.0  0.24  1.0
  Se  Se2  2  0.5  0.5  0.3  1.0

Hf Mg Se
Hf Mg Se 0 1 + o o 1 2 o o o 