data_HfMgNb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   2.76
_cell_angle_alpha   98.6
_cell_angle_beta   98.6
_cell_angle_gamma   118.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgNb2
_chemical_formula_sum   'Hf1 Mg1 Nb2'
_cell_volume   77.7
_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  0.96  0.0  0.0  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.08  0.48  0.32  1.0
  Nb  Nb3  1  0.08  0.52  0.32  1.0

data_HfMgNb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   5.76
_cell_length_c   5.78
_cell_angle_alpha   117.11
_cell_angle_beta   98.6
_cell_angle_gamma   100.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgNb2
_chemical_formula_sum   'Hf1 Mg1 Nb2'
_cell_volume   77.7
_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  0.0  0.96  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Nb  Nb2  1  0.8  0.48  0.56  1.0
  Nb  Nb3  1  0.84  0.52  0.6  1.0

Hf Mg Nb Nb
Hf Mg Nb Nb 0 1 + o o 2 3 o o o 