data_BaHfMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.13
_cell_length_b   8.13
_cell_length_c   8.13
_cell_angle_alpha   155.69
_cell_angle_beta   155.69
_cell_angle_gamma   34.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaHfMg
_chemical_formula_sum   'Ba1 Hf1 Mg1'
_cell_volume   90.92
_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  0.0  0.0  0.49  1.0
  Hf  Hf1  1  0.0  0.0  0.86  1.0
  Mg  Mg2  1  0.0  0.0  0.69  1.0

data_BaHfMg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   8.13
_cell_angle_alpha   90.0
_cell_angle_beta   107.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaHfMg
_chemical_formula_sum   'Ba2 Hf2 Mg2'
_cell_volume   181.83
_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
  Ba  Ba0  2  0.49  0.0  0.49  1.0
  Hf  Hf1  2  0.36  0.5  0.86  1.0
  Mg  Mg2  2  0.19  0.5  0.69  1.0

Ba Hf Mg
Ba Hf Mg 0 2 o o o 1 2 o o o 