data_HfMgB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.13
_cell_length_b   4.13
_cell_length_c   4.13
_cell_angle_alpha   121.19
_cell_angle_beta   116.6
_cell_angle_gamma   91.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgB2
_chemical_formula_sum   'Hf1 Mg1 B2'
_cell_volume   50.53
_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  Hf2  1  0.0  0.0  0.87  1.0
  Mg  Mg3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.0  0.17  0.48  1.0
  B  B1  1  0.03  0.0  0.39  1.0

data_HfMgB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.13
_cell_length_c   4.13
_cell_angle_alpha   63.4
_cell_angle_beta   60.59
_cell_angle_gamma   60.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMgB2
_chemical_formula_sum   'Hf1 Mg1 B2'
_cell_volume   50.53
_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  0.87  1.0
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.97  0.39  1.0
  B  B3  1  0.17  0.0  0.31  1.0

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