data_HfMgV2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   145.68
_cell_angle_beta   126.44
_cell_angle_gamma   65.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgV2
_chemical_formula_sum   'Hf1 Mg1 V2'
_cell_volume   69.72
_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  0.42  0.34  1.0
  Mg  Mg1  1  0.0  0.0  0.4  1.0
  V  V2  1  0.0  0.42  0.3  1.0
  V  V3  1  0.0  0.0  0.56  1.0

data_HfMgV2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.17
_cell_length_b   4.85
_cell_length_c   5.38
_cell_angle_alpha   116.78
_cell_angle_beta   107.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgV2
_chemical_formula_sum   'Hf1 Mg1 V2'
_cell_volume   69.72
_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  0.66  0.08  0.08  1.0
  Mg  Mg1  1  0.6  0.6  0.6  1.0
  V  V2  1  0.44  0.44  0.44  1.0
  V  V3  1  0.7  0.12  0.12  1.0

Hf Mg V V
Hf Mg V V 0 2 o o o 1 3 o o o 