data_BaHf2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69
_cell_length_b   6.69
_cell_length_c   6.69
_cell_angle_alpha   151.07
_cell_angle_beta   128.26
_cell_angle_gamma   60.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Mg
_chemical_formula_sum   'Ba1 Hf2 Mg1'
_cell_volume   112.65
_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
  Ba  Ba0  1  0.67  0.0  0.9  1.0
  Hf  Hf1  1  0.0  0.0  0.2  1.0
  Hf  Hf2  1  0.0  0.92  0.97  1.0
  Mg  Mg3  1  0.0  0.0  0.05  1.0

data_BaHf2Mg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   5.83
_cell_length_c   6.69
_cell_angle_alpha   115.87
_cell_angle_beta   104.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHf2Mg
_chemical_formula_sum   'Ba1 Hf2 Mg1'
_cell_volume   112.65
_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
  Ba  Ba0  1  0.77  0.1  0.77  1.0
  Hf  Hf1  1  0.03  0.95  0.95  1.0
  Hf  Hf2  1  0.8  0.8  0.8  1.0
  Mg  Mg3  1  0.95  0.95  0.95  1.0

Ba Hf Hf Mg